(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid

C14H17N3O3 — CID 107567318

IUPAC(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)c1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-6-11(13(18)19)16-14(20)17(2)12-8-5-4-7-10(12)9-15/h4-5,7-8,11H,3,6H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyZLQJQNKBZOUHLG-NSHDSACASA-N
MW275.31 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid

(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid (PubChem CID 107567318) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
PubChem CID107567318
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)c1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-6-11(13(18)19)16-14(20)17(2)12-8-5-4-7-10(12)9-15/h4-5,7-8,11H,3,6H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyZLQJQNKBZOUHLG-NSHDSACASA-N
XLogP1.96
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic 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

(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103928188
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
CID 107563790
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
2-(2-cyano-N-methylanilino)pentanehydrazide
CID 83046795
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
ethyl 2-(2-cyano-N-methylanilino)pentanoate
CID 83041345
2-[[(2-fluorophenyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid
CID 62474880
(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
CID 78979220
2-[[(2-fluorophenyl)-methylcarbamoyl]amino]-5-methoxypentanoic acid
CID 81085236
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid (CID 107567318) is (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid is CCC[C@H](NC(=O)N(C)c1ccccc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
The InChIKey is ZLQJQNKBZOUHLG-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-6-11(13(18)19)16-14(20)17(2)12-8-5-4-7-10(12)9-15/h4-5,7-8,11H,3,6H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid is sourced from PubChem (CID 107567318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).