2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid

C13H17BrN2O3 — CID 82012029

IUPAC2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
SMILESCC(CN)CCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(7-15)2-5-12(17)16-11-6-9(14)3-4-10(11)13(18)19/h3-4,6,8H,2,5,7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyIJNIWYBAUGNNRG-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.46
Rot. Bonds6

About 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid

2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid (PubChem CID 82012029) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
PubChem CID82012029
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
SMILESCC(CN)CCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(7-15)2-5-12(17)16-11-6-9(14)3-4-10(11)13(18)19/h3-4,6,8H,2,5,7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyIJNIWYBAUGNNRG-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-amino-N-(5-bromo-2-hydroxyphenyl)-4-methylpentanamide
CID 82688311
5-amino-N-(4-bromo-2-ethylphenyl)-4-methylpentanamide
CID 82687831
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
CID 82012104
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
5-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82683861
5-amino-N-(4-hydroxy-2-methylphenyl)-4-methylpentanamide
CID 82689437
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
CID 82011492

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid (CID 82012029) is 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid is CC(CN)CCC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid?
The InChIKey is IJNIWYBAUGNNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(7-15)2-5-12(17)16-11-6-9(14)3-4-10(11)13(18)19/h3-4,6,8H,2,5,7,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid?
2-[(5-amino-4-methylpentanoyl)amino]-4-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-4-methylpentanoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 82012029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).