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

C13H14ClN3O3 — CID 65224623

IUPAC2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14ClN3O3/c1-2-8(12(18)19)7-16-13(20)17-11-5-10(14)4-3-9(11)6-15/h3-5,8H,2,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJEHDOLZXBWNGFK-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.44
Rot. Bonds5

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

2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65224623) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65224623
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14ClN3O3/c1-2-8(12(18)19)7-16-13(20)17-11-5-10(14)4-3-9(11)6-15/h3-5,8H,2,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJEHDOLZXBWNGFK-UHFFFAOYSA-N
XLogP2.44
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82013183
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-bromo-N-(5-chloro-2-cyanophenyl)butanamide
CID 60723141
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
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]butanoic acid?
The IUPAC name of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid (CID 65224623) is 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is JEHDOLZXBWNGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-8(12(18)19)7-16-13(20)17-11-5-10(14)4-3-9(11)6-15/h3-5,8H,2,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 295.73 g/mol, XLogP of 2.44, 5 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]butanoic acid is sourced from PubChem (CID 65224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).