3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid

C13H15N3O3 — CID 62983203

IUPAC3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-9(12(17)18)8-15-13(19)16(2)11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyAAIHRPLMYBKEKA-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.42
Rot. Bonds4

About 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid

3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62983203) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID62983203
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-9(12(17)18)8-15-13(19)16(2)11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyAAIHRPLMYBKEKA-UHFFFAOYSA-N
XLogP1.42
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175112
3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105416
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
CID 62983110
2-(4-cyano-N-methylanilino)-N-(2-methylpropyl)propanamide
CID 62983295
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745
1-(4-aminophenyl)-3-(4-cyanophenyl)-1-methylurea
CID 28894609
1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
CID 79161464
3-[[ethyl(phenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62670102
2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
CID 62981149

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid (CID 62983203) is 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid is CC(CNC(=O)N(C)c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is AAIHRPLMYBKEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(12(17)18)8-15-13(19)16(2)11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62983203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).