2-chloro-4-(3-methylpentanoylamino)benzoic acid

C13H16ClNO3 — CID 114873676

IUPAC2-chloro-4-(3-methylpentanoylamino)benzoic acid
SMILESCCC(C)CC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)6-12(16)15-9-4-5-10(13(17)18)11(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYZWYCZWGSAALHN-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.41
Rot. Bonds5

About 2-chloro-4-(3-methylpentanoylamino)benzoic acid

2-chloro-4-(3-methylpentanoylamino)benzoic acid (PubChem CID 114873676) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-(3-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylpentanoylamino)benzoic acid
PubChem CID114873676
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-4-(3-methylpentanoylamino)benzoic acid
SMILESCCC(C)CC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)6-12(16)15-9-4-5-10(13(17)18)11(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYZWYCZWGSAALHN-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid
CID 120515666
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
4-amino-2-(3-methylpentanoylamino)benzoic acid
CID 114873524
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
4-[[2-(butan-2-ylamino)acetyl]amino]-2-chlorobenzamide
CID 54925002
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
N-(3-fluoro-4-hydroxyphenyl)-3-methylpentanamide
CID 114875158
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylpentanoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylpentanoylamino)benzoic acid (CID 114873676) is 2-chloro-4-(3-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylpentanoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylpentanoylamino)benzoic acid is CCC(C)CC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylpentanoylamino)benzoic acid?
The InChIKey is YZWYCZWGSAALHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-8(2)6-12(16)15-9-4-5-10(13(17)18)11(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-4-(3-methylpentanoylamino)benzoic acid?
2-chloro-4-(3-methylpentanoylamino)benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 114873676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).