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

C12H13N3O4 — CID 107835130

IUPAC(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESN#Cc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H13N3O4/c13-7-8-1-3-9(4-2-8)15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyDBGOOCRWVQWQMI-JTQLQIEISA-N
MW263.25 g/mol
LogP0.52
Rot. Bonds5

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

(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107835130) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107835130
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESN#Cc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H13N3O4/c13-7-8-1-3-9(4-2-8)15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyDBGOOCRWVQWQMI-JTQLQIEISA-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

4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841614
(2S)-4-[(5-cyanopyridine-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834949

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107835130) is (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid is N#Cc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is DBGOOCRWVQWQMI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O4/c13-7-8-1-3-9(4-2-8)15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-6H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-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 (2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107835130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).