(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid

C14H17N3O3 — CID 107566902

IUPAC(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-4-12(13(18)19)16-14(20)17(2)11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyOQPWCVCHCLSFKS-LBPRGKRZSA-N
MW275.31 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid

(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid (PubChem CID 107566902) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
PubChem CID107566902
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-4-12(13(18)19)16-14(20)17(2)11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyOQPWCVCHCLSFKS-LBPRGKRZSA-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

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Related Compounds

(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107567318
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62983203
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
(2R)-2-[(5-cyanopyridine-2-carbonyl)amino]pentanoic acid
CID 98538518
2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
CID 107736952
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145950
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175112
1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
CID 79161464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid (CID 107566902) is (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid is CCC[C@H](NC(=O)N(C)c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
The InChIKey is OQPWCVCHCLSFKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-4-12(13(18)19)16-14(20)17(2)11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid?
(2S)-2-[[(4-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-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid is sourced from PubChem (CID 107566902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).