(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate

C18H17ClNO4S- — CID 7319187

IUPAC(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc(Cl)c2)c(SC)c1
InChIInChI=1S/C18H18ClNO4S/c1-24-13-6-7-14(16(9-13)25-2)18(23)20-15(10-17(21)22)11-4-3-5-12(19)8-11/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m0/s1
InChIKeyGDUGFXYYSPAULM-HNNXBMFYSA-M
MW378.86 g/mol
LogP2.68
Rot. Bonds7

About (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate

(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate (PubChem CID 7319187) has the molecular formula C18H17ClNO4S- and a molecular weight of 378.86 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate
PubChem CID7319187
Molecular FormulaC18H17ClNO4S-
Molecular Weight378.86 g/mol
Exact Mass378.06
IUPAC Name(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc(Cl)c2)c(SC)c1
InChIInChI=1S/C18H18ClNO4S/c1-24-13-6-7-14(16(9-13)25-2)18(23)20-15(10-17(21)22)11-4-3-5-12(19)8-11/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m0/s1
InChIKeyGDUGFXYYSPAULM-HNNXBMFYSA-M
XLogP2.68
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate with MolForge

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Related Compounds

(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291163
(3S)-3-(4-chlorophenyl)-3-[(3-methoxybenzoyl)amino]propanoate
CID 6926091
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 171539466
(3R)-3-(4-tert-butylphenyl)-3-[(2,4-dimethoxybenzoyl)amino]propanoate
CID 7343428
(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid
CID 166356748
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
N-[2-amino-1-(3-methoxyphenyl)ethyl]-4-chlorobenzamide
CID 166366125
methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
CID 102577754
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726
(3S)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310727

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate?
The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate (CID 7319187) is (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate is COc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc(Cl)c2)c(SC)c1.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate?
The InChIKey is GDUGFXYYSPAULM-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H18ClNO4S/c1-24-13-6-7-14(16(9-13)25-2)18(23)20-15(10-17(21)22)11-4-3-5-12(19)8-11/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m0/s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate?
(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate has a molecular weight of 378.86 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate is sourced from PubChem (CID 7319187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).