2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid

C13H14N2O4S — CID 81076404

IUPAC2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1ccccc1SCC#N)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-19-8-10(13(17)18)15-12(16)9-4-2-3-5-11(9)20-7-6-14/h2-5,10H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyROOJRXNJTZANIJ-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.13
Rot. Bonds7

About 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid

2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid (PubChem CID 81076404) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
PubChem CID81076404
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1ccccc1SCC#N)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-19-8-10(13(17)18)15-12(16)9-4-2-3-5-11(9)20-7-6-14/h2-5,10H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyROOJRXNJTZANIJ-UHFFFAOYSA-N
XLogP1.13
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
CID 42909036
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712529
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
CID 81077282
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid (CID 81076404) is 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)c1ccccc1SCC#N)C(=O)O.
What is the InChIKey of 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid?
The InChIKey is ROOJRXNJTZANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-8-10(13(17)18)15-12(16)9-4-2-3-5-11(9)20-7-6-14/h2-5,10H,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid?
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81076404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).