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

C12H12N2O4 — CID 107832074

IUPAC4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
SMILESN#Cc1ccc(C(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-6-5-10(15)12(17)18/h1-4,10,15H,5-6H2,(H,14,16)(H,17,18)
InChIKeyNLYOGDQDPQXHSW-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.12
Rot. Bonds5

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

4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107832074) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107832074
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
SMILESN#Cc1ccc(C(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-6-5-10(15)12(17)18/h1-4,10,15H,5-6H2,(H,14,16)(H,17,18)
InChIKeyNLYOGDQDPQXHSW-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

(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
4-cyano-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 96568296
4-[(4-carbamoylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832721
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835130
(2S)-4-[(5-cyanopyridine-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834949
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid
CID 107836274
(2S)-2-hydroxy-4-(pyridine-4-carbonylamino)butanoic acid
CID 107834157
4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
(2S)-2-hydroxy-4-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 107833905
4-cyano-N-[2-(propylamino)ethyl]benzamide
CID 55100867

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid (CID 107832074) is 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid is N#Cc1ccc(C(=O)NCCC(O)C(=O)O)cc1.
What is the InChIKey of 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is NLYOGDQDPQXHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-6-5-10(15)12(17)18/h1-4,10,15H,5-6H2,(H,14,16)(H,17,18).
What are the key properties of 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
4-[(4-cyanobenzoyl)amino]-2-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 4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).