3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C13H16BrClN2O3 — CID 107614607

IUPAC3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H16BrClN2O3/c1-3-17(7-8(2)12(18)19)13(20)16-9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWFUWFDLZAXGADY-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.68
Rot. Bonds5

About 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 107614607) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID107614607
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H16BrClN2O3/c1-3-17(7-8(2)12(18)19)13(20)16-9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWFUWFDLZAXGADY-UHFFFAOYSA-N
XLogP3.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107622510
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
3-[ethyl-[(4-propylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62851938
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
3-[ethyl-[(3-fluoro-5-methylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79050237
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 107614607) is 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is WFUWFDLZAXGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-3-17(7-8(2)12(18)19)13(20)16-9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107614607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).