4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid

C13H14N2O3S — CID 43354952

IUPAC4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
SMILESN#CCSc1ccccc1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H14N2O3S/c14-7-9-19-11-5-2-1-4-10(11)13(18)15-8-3-6-12(16)17/h1-2,4-5H,3,6,8-9H2,(H,15,18)(H,16,17)
InChIKeyAQTWHYOZQKTVPX-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.90
Rot. Bonds7

About 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid

4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid (PubChem CID 43354952) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
PubChem CID43354952
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
SMILESN#CCSc1ccccc1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H14N2O3S/c14-7-9-19-11-5-2-1-4-10(11)13(18)15-8-3-6-12(16)17/h1-2,4-5H,3,6,8-9H2,(H,15,18)(H,16,17)
InChIKeyAQTWHYOZQKTVPX-UHFFFAOYSA-N
XLogP1.90
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
CID 43091720
5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
CID 62033399
2-(cyanomethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 32979211
N-(4-cyanobutyl)-2-methylsulfanylbenzamide
CID 78929278
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid (CID 43354952) is 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid is N#CCSc1ccccc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid?
The InChIKey is AQTWHYOZQKTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-7-9-19-11-5-2-1-4-10(11)13(18)15-8-3-6-12(16)17/h1-2,4-5H,3,6,8-9H2,(H,15,18)(H,16,17).
What are the key properties of 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid?
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 43354952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).