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

C14H16N2O3S — CID 65217907

IUPAC2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccccc1SCC#N)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-2-10(14(18)19)9-16-13(17)11-5-3-4-6-12(11)20-8-7-15/h3-6,10H,2,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyIQJNVYVNVHVJHO-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.14
Rot. Bonds7

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

2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid (PubChem CID 65217907) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
PubChem CID65217907
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccccc1SCC#N)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-2-10(14(18)19)9-16-13(17)11-5-3-4-6-12(11)20-8-7-15/h3-6,10H,2,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyIQJNVYVNVHVJHO-UHFFFAOYSA-N
XLogP2.14
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
CID 42909036
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid (CID 65217907) is 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid is CCC(CNC(=O)c1ccccc1SCC#N)C(=O)O.
What is the InChIKey of 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid?
The InChIKey is IQJNVYVNVHVJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-10(14(18)19)9-16-13(17)11-5-3-4-6-12(11)20-8-7-15/h3-6,10H,2,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid?
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65217907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).