Nama : Skolastika Fera Mulyasari

NPM : 11181225
Kelas : 3fa5

ISOMER 1 2D

SH
O

OH
N
H

O
(2R)-2-acetamido-3-sulfanylpropanoic acid
Chemical Formula: C5H9NO3S
Exact Mass: 163,03
Molecular Weight: 163,19
m/z: 163.03 (100.0%), 164.03 (5.4%), 165.03 (4.5%)
Elemental Analysis: C, 36.80; H, 5.56; N, 8.58; O, 29.41; S, 19.65
Boiling Point: 646,84 [K]
Melting Point: 493,88 [K]
Critical Temp: 893,06 [K]
Critical Pres: 49,11 [Bar]
Critical Vol: 415,5 [cm3/mol]
Gibbs Energy: -384,82 [kJ/mol]
Log P: -0,99
MR: 37,67 [cm3/mol]
Henry's Law: 12,45
Heat of Form: -575,81 [kJ/mol]
tPSA: 66.4
CLogP: -0.6242
CMR: 3.8959
LogS: -0.4012
pKa: 3.630
ChemNMR 1H Estimation

1.4
SH
3.17;2.92
O

12.39
OH
4.78
1.84 N
H
8.32
O
(2R)-2-acetamido-3-sulfanylpropanoic acid

Estimation quality is indicated by color: good, medium, rough

12 10 8 6 4 2 0
PPM

Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):

Node Shift Base + Inc. Comment (ppm rel. to TMS)

SH 1,4 1,50 thiol

-0,11 1 -CC
OH 12,39 11,00 carboxylic acid
0,00 1 -C
1,39 general corrections
NH 8,32 7,00 sec. amide
0,50 1 -C
0,00 1 -C from sec. amideC
0,82 general corrections
CH2 3,17;2,925000 1,37 methylene
1,23 1 alpha -S
0,22 1 beta -NC(=O)-C
0,23 1 beta -C(=O)O
CH 4,78 1,50 methine
2,10 1 alpha -N-C=O
0,87 1 alpha -C(=O)O
0,31 1 beta -S
CH3 1,84 0,86 methyl
1,16 1 alpha -C(=O)N
-0,18 general corrections

1H NMR Coupling Constant Prediction

shift atom index coupling partner. constant and vector

1,4 6
12,39 5
8,32 10
3,05 3 diastereotopic -12,4 H-C-H
2 7,0 H-CH-C-H
4,78 2
3 7,0 H-C-CH-H
1,84 8
ChemNMR 13C Estimation

SH
26.4
O

OH
178.6 60.9 178.8
23.3 N
H

Estimation quality is indicated by color: good, medium, rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction: (Lib=S)

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 26,4 -2,3 aliphatic

9,1 1 alpha -C
11,9 1 alpha -S
2,0 1 beta -C(=O)-O
11,3 1 beta -N
-2,7 1 gamma -C(=O)-C
-2,9 general corrections
C 178,8 166,0 1-carboxyl
11,0 1 -C-C
1,8 general corrections
C 178,6 165,0 1-amide
7,7 1 -C
-1,8 1 -C-C from N-amide
7,7 general corrections
CH 60,9 -2,3 aliphatic
21,8 1 alpha -C(=O)-O
9,1 1 alpha -C
28,3 1 alpha -N
0,5 1 beta -C(=O)-C
11,4 1 beta -S
-7,9 general corrections
CH3 23,3 -2,3 aliphatic
22,5 1 alpha -C(=O)-N
-2,5 1 gamma -C
0,0 1 delta -C(=O)-O
0,3 1 delta -C
5,3 general corrections
 ISOMER 2 2D

SH
O

OH
N
H

O
(2S)-2-acetamido-3-sulfanylpropanoic acid
Chemical Formula: C5H9NO3S
Exact Mass: 163,03
Molecular Weight: 163,19
m/z: 163.03 (100.0%), 164.03 (5.4%), 165.03 (4.5%)
Elemental Analysis: C, 36.80; H, 5.56; N, 8.58; O, 29.41; S, 19.65
Boiling Point: 646,84 [K]
Melting Point: 493,88 [K]
Critical Temp: 893,06 [K]
Critical Pres: 49,11 [Bar]
Critical Vol: 415,5 [cm3/mol]
Gibbs Energy: -384,82 [kJ/mol]
Log P: -0,99
MR: 37,67 [cm3/mol]
Henry's Law: 12,45
Heat of Form: -575,81 [kJ/mol]
tPSA: 66.4
CLogP: -0.6242
CMR: 3.8959
LogS: -0.4012
pKa: 3.630
ChemNMR 1H Estimation

1.4
SH
3.17;2.92
O

12.39
OH
4.78
1.84 N
H
8.32
O
(2S)-2-acetamido-3-sulfanylpropanoic acid

Estimation quality is indicated by color: good, medium, rough

12 10 8 6 4 2 0
PPM

Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):

Node Shift Base + Inc. Comment (ppm rel. to TMS)

SH 1,4 1,50 thiol

-0,11 1 -CC
OH 12,39 11,00 carboxylic acid
0,00 1 -C
1,39 general corrections
NH 8,32 7,00 sec. amide
0,50 1 -C
0,00 1 -C from sec. amideC
0,82 general corrections
CH2 3,17;2,925000 1,37 methylene
1,23 1 alpha -S
0,22 1 beta -NC(=O)-C
0,23 1 beta -C(=O)O
CH 4,78 1,50 methine
2,10 1 alpha -N-C=O
0,87 1 alpha -C(=O)O
0,31 1 beta -S
CH3 1,84 0,86 methyl
1,16 1 alpha -C(=O)N
-0,18 general corrections

1H NMR Coupling Constant Prediction

shift atom index coupling partner. constant and vector

1,4 6
12,39 5
8,32 10
3,05 3 diastereotopic -12,4 H-C-H
2 7,0 H-CH-C-H
4,78 2
3 7,0 H-C-CH-H
1,84 8
ChemNMR 13C Estimation

SH
26.4
O

OH
178.6 60.9 178.8
23.3 N
H

O
(2S)-2-acetamido-3-sulfanylpropanoic acid

Estimation quality is indicated by color: good, medium, rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction: (Lib=S)

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 26,4 -2,3 aliphatic

9,1 1 alpha -C
11,9 1 alpha -S
2,0 1 beta -C(=O)-O
11,3 1 beta -N
-2,7 1 gamma -C(=O)-C
-2,9 general corrections
C 178,8 166,0 1-carboxyl
11,0 1 -C-C
1,8 general corrections
C 178,6 165,0 1-amide
7,7 1 -C
-1,8 1 -C-C from N-amide
7,7 general corrections
CH 60,9 -2,3 aliphatic
21,8 1 alpha -C(=O)-O
9,1 1 alpha -C
28,3 1 alpha -N
0,5 1 beta -C(=O)-C
11,4 1 beta -S
-7,9 general corrections
CH3 23,3 -2,3 aliphatic
22,5 1 alpha -C(=O)-N
-2,5 1 gamma -C
0,0 1 delta -C(=O)-O
0,3 1 delta -C
5,3 general corrections
 ISOMER 1 3D

Boiling Point = 643.908 Kelvin

Critical Pressure = 49.108 Bar

Critical Temperature = 893.056 Kelvin

Critical Volume = 415.5 cm^3/mol

Gibbs Free Energy = -384.82 kJ/mol

Heat Of Formation = -575.81 kJ/mol

Henry's Law Constant = 5304856614021010000000

LogP = -0.989

Melting Point = 493.88 Kelvin

Mol Refractivity = 37.612 cm^3/mol

Exact Mass = 163.0303138504 g/Mol

Mol Weight = 163.19100000095

m/z = 163.03 (100.0%), 164.03 (5.4%), 165.03 (4.5%)

LogP = -0.158846 Log Units

LogS = -0.401231 Log Units

PKa = Atom: 5, pKa:3.63017 Log Units

 ISOMER 2 3D

Boiling Point = 643.908 Kelvin

Critical Pressure = 49.108 Bar

Critical Temperature = 893.056 Kelvin

Critical Volume = 415.5 cm^3/mol

Gibbs Free Energy = -384.82 kJ/mol

Heat Of Formation = -575.81 kJ/mol

Henry's Law Constant = 12.523

LogP = -0.989

Melting Point = 493.88 Kelvin

Mol Refractivity = 37.612 cm^3/mol

Exact Mass = 163.0303138504 g/Mol

Mol Weight = 163.19100000095

m/z = 163.03 (100.0%), 164.03 (5.4%), 165.03 (4.5%)

LogP = -0.158846 Log Units

LogS = -0.401231 Log Units

PKa = Atom: 5, pKa:3.63017 Log Units