2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid

C14H16ClN3O3 — CID 65224625

IUPAC2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-10(13(19)20)8-17-14(21)18-12-6-11(15)5-4-9(12)7-16/h4-6,10H,2-3,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWOSLBVHFFSZTMN-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.83
Rot. Bonds6

About 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid

2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 65224625) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID65224625
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-10(13(19)20)8-17-14(21)18-12-6-11(15)5-4-9(12)7-16/h4-6,10H,2-3,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWOSLBVHFFSZTMN-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
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82013183
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219582
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
2-bromo-N-(5-chloro-2-cyanophenyl)butanamide
CID 60723141
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 64918941

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid (CID 65224625) is 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is WOSLBVHFFSZTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-3-10(13(19)20)8-17-14(21)18-12-6-11(15)5-4-9(12)7-16/h4-6,10H,2-3,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic 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 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).