2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid

C12H13N3O4 — CID 61229493

IUPAC2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccccc1NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H13N3O4/c13-7-8-3-1-2-4-9(8)14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)
InChIKeyHYKVHWXBQQAOCO-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.52
Rot. Bonds5

About 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid

2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 61229493) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID61229493
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccccc1NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H13N3O4/c13-7-8-3-1-2-4-9(8)14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)
InChIKeyHYKVHWXBQQAOCO-UHFFFAOYSA-N
XLogP0.52
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107823831
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
1-(2-cyanophenyl)-3-(2-phenylphenyl)urea
CID 102229386
2-[[2-(difluoromethoxy)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 61227372
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
(2S)-2-(2-cyanoanilino)butanedioic acid
CID 70229683
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2R)-4-hydroxy-2-[(2-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 114005731

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 61229493) is 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid is N#Cc1ccccc1NC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is HYKVHWXBQQAOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-7-8-3-1-2-4-9(8)14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61229493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).