5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H16BrClN2O3 — CID 82014613

IUPAC5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN2O3/c1-8(2-5-12(18)19)7-16-13(20)17-11-4-3-9(15)6-10(11)14/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUKLPPSHAZGFOGX-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.72
Rot. Bonds6

About 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid

5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82014613) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82014613
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN2O3/c1-8(2-5-12(18)19)7-16-13(20)17-11-4-3-9(15)6-10(11)14/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUKLPPSHAZGFOGX-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

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Related Compounds

5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688840
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82013183
2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 81281262
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
4-methyl-5-[(2-propylphenyl)carbamoylamino]pentanoic acid
CID 82014748
5-[(2-methoxy-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014553
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
5-amino-N-(2-bromo-4-chlorophenyl)-2-methylpentanamide
CID 113441065
3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81280354
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 82014613) is 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Nc1ccc(Cl)cc1Br.
What is the InChIKey of 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is UKLPPSHAZGFOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-8(2-5-12(18)19)7-16-13(20)17-11-4-3-9(15)6-10(11)14/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid?
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic 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 5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82014613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).