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

C13H17ClN2O3 — CID 112547679

IUPAC4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
SMILESCC(CCCN)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8(3-2-6-15)12(17)16-9-4-5-10(13(18)19)11(14)7-9/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBHCAIYNDKJVWRS-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.35
Rot. Bonds6

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

4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid (PubChem CID 112547679) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
PubChem CID112547679
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
SMILESCC(CCCN)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8(3-2-6-15)12(17)16-9-4-5-10(13(18)19)11(14)7-9/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBHCAIYNDKJVWRS-UHFFFAOYSA-N
XLogP2.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzamide
CID 104684164
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
CID 170264446
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid (CID 112547679) is 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid is CC(CCCN)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid?
The InChIKey is BHCAIYNDKJVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(3-2-6-15)12(17)16-9-4-5-10(13(18)19)11(14)7-9/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid?
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 112547679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).