CHEMDRAW 2D

Senyawa Asetilsistein

IUPAC : (2r)-2-acetamido-3-sulfanylpropanoic acid

Isomer1

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:
Heat of Form: -575.81 [kJ/mol]
tPSA: 66.4
CLogP: -0.6242
CMR: 3.8959
LogS: -0.4012
pKa: 3.630

H NMR ISOMER 1
CNMR ISOMER 1

ISOMER 2
Isomer 2
SH
O

OH
N
H

O
(2s)-2-acetamido-3-sulfanylpropanoic acid
Chemical Formula: C10H18N2O6S2
Exact Mass: 326.06
Molecular Weight: 326.38
m/z: 326.06 (100.0%), 327.06 (10.8%), 328.06 (9.0%), 327.06 (1.6%), 328.06 (1.2%)
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:
Heat of Form: -575.81 [kJ/mol]
tPSA: 66.4
CLogP: -0.6242
CMR: 3.8959
LogS: -0.4012
pKa: 3.630

HNMR 2D isomer 2
ChemNMR 1H Estimation

1.4
SH
3.17;2.92
O

12.39
OH
4.78
1.84 N
H
8.32
O

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
CNMR 2d isomer 2
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
Chembio 3D

ISOMER 1
SIFAT FISIKOKIMIA 3D

SIFAT FISIKOKIMIA ISOMER 1 ISOMER 2

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 13.009
LogP -0.989
Melting Point 493.88 Kelvin
Mol Refractivity 37.612 cm^3/mol
Connolly Molecular Area 159.509 Angstroms Squared
LogP -0.158846 Log Units
LogS -0.401231 Log Units
PKa Atom: 5, pKa:3.63017 Log Units
Polar Surface Area 66.4 Angstroms Squared
Isomer 2

ChemPropPro: Boiling Point = 643.908 Kelvin

ChemPropPro: Critical Pressure = 49.108 Bar

ChemPropPro: Critical Temperature = 893.056 Kelvin

ChemPropPro: Critical Volume = 415.5 cm^3/mol

ChemPropPro: Gibbs Free Energy = -384.82 kJ/mol

ChemPropPro: Heat Of Formation = -575.81 kJ/mol

ChemPropPro: Henry's Law Constant = 12.453

ChemPropPro: LogP = -0.989

ChemPropPro: Melting Point = 493.88 Kelvin

ChemPropPro: Mol Refractivity = 37.612 cm^3/mol

ChemPropStd: Connolly Molecular Area = 159.504 Angstroms Squared

Molecular Networks: LogP = -0.158846 Log Units

Molecular Networks: LogS = -0.401231 Log Units

Molecular Networks: PKa = Atom: 5, pKa:3.63017 Log Units

Molecular Topology: Polar Surface Area = 66.4 Angstroms Squared

Uv isomer2