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

C12H13N3O4 — CID 114005089

IUPAC(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(NC(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H13N3O4/c13-7-8-1-3-9(4-2-8)14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyXCEWEPVONQQWTH-SNVBAGLBSA-N
MW263.25 g/mol
LogP0.52
Rot. Bonds5

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

(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 114005089) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID114005089
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(NC(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H13N3O4/c13-7-8-1-3-9(4-2-8)14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyXCEWEPVONQQWTH-SNVBAGLBSA-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)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828943
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66356513
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 114005089) is (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid is N#Cc1ccc(NC(=O)N[C@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is XCEWEPVONQQWTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-7-8-1-3-9(4-2-8)14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2R)-2-[(4-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 (2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114005089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).