2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid

C12H14ClNO3S — CID 22216809

IUPAC2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid
SMILESCN(C(=O)c1ccccc1Cl)C(CCS)C(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-14(10(6-7-18)12(16)17)11(15)8-4-2-3-5-9(8)13/h2-5,10,18H,6-7H2,1H3,(H,16,17)
InChIKeyRQUSAIXCMLFNJG-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.19
Rot. Bonds5

About 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid

2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid (PubChem CID 22216809) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid
PubChem CID22216809
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid
SMILESCN(C(=O)c1ccccc1Cl)C(CCS)C(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-14(10(6-7-18)12(16)17)11(15)8-4-2-3-5-9(8)13/h2-5,10,18H,6-7H2,1H3,(H,16,17)
InChIKeyRQUSAIXCMLFNJG-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
3-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 82482408
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044537
(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid
CID 151949234
N,N-di(butan-2-yl)-2-chlorobenzamide
CID 4225702
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 75806999
2-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 134796514
3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid
CID 166311566
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid
CID 125448412

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid (CID 22216809) is 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid is CN(C(=O)c1ccccc1Cl)C(CCS)C(=O)O.
What is the InChIKey of 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid?
The InChIKey is RQUSAIXCMLFNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-14(10(6-7-18)12(16)17)11(15)8-4-2-3-5-9(8)13/h2-5,10,18H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid?
2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid has a molecular weight of 287.77 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 22216809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).