2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid

C13H12N4O4 — CID 107792067

IUPAC2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(NC(=O)NC(CCO)C(=O)O)cc1C#N
InChIInChI=1S/C13H12N4O4/c14-6-8-1-2-10(5-9(8)7-15)16-13(21)17-11(3-4-18)12(19)20/h1-2,5,11,18H,3-4H2,(H,19,20)(H2,16,17,21)
InChIKeyCXSHSVPYOLPIDD-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.39
Rot. Bonds5

About 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid

2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107792067) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107792067
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(NC(=O)NC(CCO)C(=O)O)cc1C#N
InChIInChI=1S/C13H12N4O4/c14-6-8-1-2-10(5-9(8)7-15)16-13(21)17-11(3-4-18)12(19)20/h1-2,5,11,18H,3-4H2,(H,19,20)(H2,16,17,21)
InChIKeyCXSHSVPYOLPIDD-UHFFFAOYSA-N
XLogP0.39
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
N-(3,4-dicyanophenyl)acetamide
CID 12938829
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107792067) is 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid is N#Cc1ccc(NC(=O)NC(CCO)C(=O)O)cc1C#N.
What is the InChIKey of 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is CXSHSVPYOLPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c14-6-8-1-2-10(5-9(8)7-15)16-13(21)17-11(3-4-18)12(19)20/h1-2,5,11,18H,3-4H2,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 288.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107792067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).