4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid

C13H17ClN2O4S — CID 61162190

IUPAC4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@@H](N)CCSC)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4S/c1-20-11-6-10(8(14)5-7(11)13(18)19)16-12(17)9(15)3-4-21-2/h5-6,9H,3-4,15H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyXBIZZKVAZHXXNQ-VIFPVBQESA-N
MW332.81 g/mol
LogP2.07
Rot. Bonds7

About 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid

4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 61162190) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
PubChem CID61162190
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@@H](N)CCSC)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4S/c1-20-11-6-10(8(14)5-7(11)13(18)19)16-12(17)9(15)3-4-21-2/h5-6,9H,3-4,15H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyXBIZZKVAZHXXNQ-VIFPVBQESA-N
XLogP2.07
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid with MolForge

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Related Compounds

4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
CID 103413900
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 119320409
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid (CID 61162190) is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)[C@@H](N)CCSC)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is XBIZZKVAZHXXNQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-11-6-10(8(14)5-7(11)13(18)19)16-12(17)9(15)3-4-21-2/h5-6,9H,3-4,15H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 332.81 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 61162190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).