(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid

C12H13N3O4 — CID 107839620

IUPAC(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(CNC(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H13N3O4/c13-5-8-1-3-9(4-2-8)6-14-12(19)15-7-10(16)11(17)18/h1-4,10,16H,6-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyVJBWZNPSRCFWIN-JTQLQIEISA-N
MW263.25 g/mol
LogP-0.20
Rot. Bonds5

About (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107839620) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID107839620
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(CNC(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H13N3O4/c13-5-8-1-3-9(4-2-8)6-14-12(19)15-7-10(16)11(17)18/h1-4,10,16H,6-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyVJBWZNPSRCFWIN-JTQLQIEISA-N
XLogP-0.20
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 ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
CID 111450482
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167613
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111454376
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid (CID 107839620) is (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid is N#Cc1ccc(CNC(=O)NC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is VJBWZNPSRCFWIN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O4/c13-5-8-1-3-9(4-2-8)6-14-12(19)15-7-10(16)11(17)18/h1-4,10,16H,6-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107839620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).