methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate

C17H21ClN2O4S — CID 9427181

IUPACmethyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C17H21ClN2O4S/c1-24-17(23)13(7-9-25-2)19-16(22)11-5-6-12(18)14(10-11)20-8-3-4-15(20)21/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyPAHBSBWSRCXGNW-ZDUSSCGKSA-N
MW384.89 g/mol
LogP2.49
Rot. Bonds7

About methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 9427181) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID9427181
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Namemethyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C17H21ClN2O4S/c1-24-17(23)13(7-9-25-2)19-16(22)11-5-6-12(18)14(10-11)20-8-3-4-15(20)21/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyPAHBSBWSRCXGNW-ZDUSSCGKSA-N
XLogP2.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
CID 9427205
methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 24516853
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
4-chloro-3-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 9032786
4-chloro-N-(4-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042234
4-chloro-N-[(1R)-1-(furan-2-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9482256
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
propan-2-yl (3S)-3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 31864541
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
4-chloro-N-(4-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042083
methyl 2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 18200069
4-chloro-N-(5-chloro-2-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9068775

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 9427181) is methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1.
What is the InChIKey of methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PAHBSBWSRCXGNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-24-17(23)13(7-9-25-2)19-16(22)11-5-6-12(18)14(10-11)20-8-3-4-15(20)21/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 384.89 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 9427181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).