2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H15ClN2O3S — CID 61157151

IUPAC2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C12H15ClN2O3S/c1-19-5-4-10(12(17)18)15-11(16)7-2-3-8(13)9(14)6-7/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyISAIDXSICWZVMB-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.86
Rot. Bonds6

About 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61157151) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61157151
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C12H15ClN2O3S/c1-19-5-4-10(12(17)18)15-11(16)7-2-3-8(13)9(14)6-7/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyISAIDXSICWZVMB-UHFFFAOYSA-N
XLogP1.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191651
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104909365
(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107825070

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 61157151) is 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(Cl)c(N)c1)C(=O)O.
What is the InChIKey of 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ISAIDXSICWZVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-19-5-4-10(12(17)18)15-11(16)7-2-3-8(13)9(14)6-7/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.78 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61157151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).