2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid

C12H12N2O4 — CID 61242361

IUPAC2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
SMILESN#Cc1cccc(C(=O)NC(CCO)C(=O)O)c1
InChIInChI=1S/C12H12N2O4/c13-7-8-2-1-3-9(6-8)11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5H2,(H,14,16)(H,17,18)
InChIKeyYTDMFVTUSBTZRZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.12
Rot. Bonds5

About 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid

2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 61242361) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID61242361
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
SMILESN#Cc1cccc(C(=O)NC(CCO)C(=O)O)c1
InChIInChI=1S/C12H12N2O4/c13-7-8-2-1-3-9(6-8)11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5H2,(H,14,16)(H,17,18)
InChIKeyYTDMFVTUSBTZRZ-UHFFFAOYSA-N
XLogP0.12
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
CID 107821988
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 107822185
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
3-cyano-N-[2-(2-hydroxyethyl)pentyl]benzamide
CID 103722738
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid (CID 61242361) is 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid is N#Cc1cccc(C(=O)NC(CCO)C(=O)O)c1.
What is the InChIKey of 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is YTDMFVTUSBTZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-8-2-1-3-9(6-8)11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61242361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).