5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid

C14H16ClN3O3 — CID 82013183

IUPAC5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H16ClN3O3/c1-9(2-5-13(19)20)8-17-14(21)18-12-6-11(15)4-3-10(12)7-16/h3-4,6,9H,2,5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCUHFXJFNVRZKOS-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.83
Rot. Bonds6

About 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid

5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82013183) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82013183
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H16ClN3O3/c1-9(2-5-13(19)20)8-17-14(21)18-12-6-11(15)4-3-10(12)7-16/h3-4,6,9H,2,5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCUHFXJFNVRZKOS-UHFFFAOYSA-N
XLogP2.83
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
CID 65224623
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014613
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
CID 61156530
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid (CID 82013183) is 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CUHFXJFNVRZKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-9(2-5-13(19)20)8-17-14(21)18-12-6-11(15)4-3-10(12)7-16/h3-4,6,9H,2,5,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82013183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).