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

N-(3-Chloro-2-sulfanylbenzoyl)-N-cyclopentylglycine
CID 13051353
2-((4-Chlorophenyl)formamido)-3-methylbutanoic acid
CID 2770855
Acetic acid, 2-((2-chlorobenzoyl)amino)-
CID 177756
[(5-Chloro-2-mercapto-benzoyl)-cyclopentyl-amino]-acetic acid
CID 44340686
3-(4-Chlorobenzoyl)-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 3412095
1-(2-Chlorobenzoyl)piperidine-4-carboxylic acid
CID 778084
2-[(2-Chlorophenyl)formamido]propanoic acid
CID 2787609
[(4-Chloro-2-mercapto-benzoyl)-cyclopentyl-amino]-acetic acid
CID 44340687
N-(p-chlorobenzoyl)-L-methionine
CID 2357272
2-((4-Chlorophenyl)formamido)propanoic acid
CID 2728755
N-(2,4-dichlorobenzoyl)isoleucine
CID 3272069
2-[(2,4-Dichlorophenyl)formamido]-4-methylpentanoic acid
CID 3575114

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).