3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid

C13H16BrClN2O3 — CID 81069912

IUPAC3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1ccc(Br)cc1Cl)CC(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-2-8(5-12(18)19)7-16-13(20)17-11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyKMSUFLICUOUKLT-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.72
Rot. Bonds6

About 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid

3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 81069912) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID81069912
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1ccc(Br)cc1Cl)CC(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-2-8(5-12(18)19)7-16-13(20)17-11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyKMSUFLICUOUKLT-UHFFFAOYSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]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

3-[[(4-bromo-2-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 81073449
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 81072206
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 83072644
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
3-[[(2-methoxyphenyl)carbamoylamino]methyl]pentanoic acid
CID 81066539
N-(4-bromo-2-chlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196244
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid (CID 81069912) is 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)Nc1ccc(Br)cc1Cl)CC(=O)O.
What is the InChIKey of 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is KMSUFLICUOUKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-2-8(5-12(18)19)7-16-13(20)17-11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid?
3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81069912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).