2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid

C13H17BrN2O3 — CID 104685043

IUPAC2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid
SMILESCC(CCCN)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(4-3-7-15)12(17)16-11-9(13(18)19)5-2-6-10(11)14/h2,5-6,8H,3-4,7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWZLAODNDWXRJOH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.46
Rot. Bonds6

About 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid

2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid (PubChem CID 104685043) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid.

Molecular Properties

Compound Name2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid
PubChem CID104685043
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid
SMILESCC(CCCN)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(4-3-7-15)12(17)16-11-9(13(18)19)5-2-6-10(11)14/h2,5-6,8H,3-4,7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWZLAODNDWXRJOH-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

5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
CID 63112924
5-amino-N-(3-bromo-2-pyridinyl)-2-methylpentanamide
CID 104685237
5-amino-N-(2-bromo-4,6-dimethylphenyl)-2-methylpentanamide
CID 113441079
5-amino-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)pentanamide
CID 112517030
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
5-amino-N-(2,4-dibromophenyl)-2-methylpentanamide
CID 113440855
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid?
The IUPAC name of 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid (CID 104685043) is 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid.
What is the SMILES notation for 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid?
The canonical SMILES for 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid is CC(CCCN)C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid?
The InChIKey is WZLAODNDWXRJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(4-3-7-15)12(17)16-11-9(13(18)19)5-2-6-10(11)14/h2,5-6,8H,3-4,7,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid?
2-[(5-amino-2-methylpentanoyl)amino]-3-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 2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid is sourced from PubChem (CID 104685043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).