5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid

C13H17BrN2O3 — CID 82688840

IUPAC5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-9(6-7-12(17)18)8-15-13(19)16-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOIFPCXKHRGJEKP-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.07
Rot. Bonds6

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

5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82688840) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82688840
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-9(6-7-12(17)18)8-15-13(19)16-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOIFPCXKHRGJEKP-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014613
4-methyl-5-[(2-propylphenyl)carbamoylamino]pentanoic acid
CID 82014748
1-(2-bromophenyl)-3-(2-hydroxypropyl)urea
CID 117235730
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882
4-methyl-5-(thiophen-3-ylcarbamoylamino)pentanoic acid
CID 82014771
5-[(2-methoxy-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014553
1-(2-bromophenyl)-3-(4-phenylbutan-2-yl)urea
CID 17217829
1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea
CID 52590736
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid (CID 82688840) is 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Nc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is OIFPCXKHRGJEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(6-7-12(17)18)8-15-13(19)16-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid?
5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82688840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).