5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid

C13H17BrN2O3 — CID 112547696

IUPAC5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
SMILESCC(CCCN)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-8(3-2-6-15)12(17)16-9-4-5-11(14)10(7-9)13(18)19/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyGDNLMMBEOSLRPM-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.46
Rot. Bonds6

About 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid

5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid (PubChem CID 112547696) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
PubChem CID112547696
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
SMILESCC(CCCN)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-8(3-2-6-15)12(17)16-9-4-5-11(14)10(7-9)13(18)19/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyGDNLMMBEOSLRPM-UHFFFAOYSA-N
XLogP2.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
CID 115296437
2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid
CID 104685043
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
CID 65291238
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzamide
CID 104684164
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid?
The IUPAC name of 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid (CID 112547696) is 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid.
What is the SMILES notation for 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid?
The canonical SMILES for 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid is CC(CCCN)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid?
The InChIKey is GDNLMMBEOSLRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(3-2-6-15)12(17)16-9-4-5-11(14)10(7-9)13(18)19/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid?
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid is sourced from PubChem (CID 112547696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).