(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H17ClN2O3S — CID 107773488

IUPAC(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(C)c(NC(=O)CSC[C@@H](N)C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3S/c1-7-3-8(2)12(9(14)4-7)16-11(17)6-20-5-10(15)13(18)19/h3-4,10H,5-6,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyQBJXDUQTJKMFPZ-SNVBAGLBSA-N
MW316.81 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107773488) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107773488
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(C)c(NC(=O)CSC[C@@H](N)C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3S/c1-7-3-8(2)12(9(14)4-7)16-11(17)6-20-5-10(15)13(18)19/h3-4,10H,5-6,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyQBJXDUQTJKMFPZ-SNVBAGLBSA-N
XLogP2.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466438
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099900
2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid
CID 43385512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 107773488) is (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1cc(C)c(NC(=O)CSC[C@@H](N)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is QBJXDUQTJKMFPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-7-3-8(2)12(9(14)4-7)16-11(17)6-20-5-10(15)13(18)19/h3-4,10H,5-6,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 316.81 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107773488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).