3-carboxy-4-(2-propylpentanoylamino)phenolate

C15H20NO4- — CID 54689486

IUPAC3-carboxy-4-(2-propylpentanoylamino)phenolate
SMILESCCCC(CCC)C(=O)Nc1ccc([O-])cc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-5-10(6-4-2)14(18)16-13-8-7-11(17)9-12(13)15(19)20/h7-10,17H,3-6H2,1-2H3,(H,16,18)(H,19,20)/p-1
InChIKeyOEFQOUTUNVGQBV-UHFFFAOYSA-M
MW278.33 g/mol
LogP2.61
Rot. Bonds7

About 3-carboxy-4-(2-propylpentanoylamino)phenolate

3-carboxy-4-(2-propylpentanoylamino)phenolate (PubChem CID 54689486) has the molecular formula C15H20NO4- and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-carboxy-4-(2-propylpentanoylamino)phenolate.

Molecular Properties

Compound Name3-carboxy-4-(2-propylpentanoylamino)phenolate
PubChem CID54689486
Molecular FormulaC15H20NO4-
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name3-carboxy-4-(2-propylpentanoylamino)phenolate
SMILESCCCC(CCC)C(=O)Nc1ccc([O-])cc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-5-10(6-4-2)14(18)16-13-8-7-11(17)9-12(13)15(19)20/h7-10,17H,3-6H2,1-2H3,(H,16,18)(H,19,20)/p-1
InChIKeyOEFQOUTUNVGQBV-UHFFFAOYSA-M
XLogP2.61
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-carboxy-4-(2-propylpentanoylamino)phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
N-(2-acetylphenyl)-2-propylpentanamide
CID 113329842
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
3-carboxy-4-[(2-ethoxybenzoyl)amino]phenolate
CID 54689492
2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
CID 65228642
3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
CID 54689227
N-(2-bromophenyl)-2-propylpentanamide
CID 115532233
2-(aminomethyl)-N-(4-hydroxy-2-methylphenyl)pentanamide
CID 65228312

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-(2-propylpentanoylamino)phenolate?
The IUPAC name of 3-carboxy-4-(2-propylpentanoylamino)phenolate (CID 54689486) is 3-carboxy-4-(2-propylpentanoylamino)phenolate.
What is the SMILES notation for 3-carboxy-4-(2-propylpentanoylamino)phenolate?
The canonical SMILES for 3-carboxy-4-(2-propylpentanoylamino)phenolate is CCCC(CCC)C(=O)Nc1ccc([O-])cc1C(=O)O.
What is the InChIKey of 3-carboxy-4-(2-propylpentanoylamino)phenolate?
The InChIKey is OEFQOUTUNVGQBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO4/c1-3-5-10(6-4-2)14(18)16-13-8-7-11(17)9-12(13)15(19)20/h7-10,17H,3-6H2,1-2H3,(H,16,18)(H,19,20)/p-1.
What are the key properties of 3-carboxy-4-(2-propylpentanoylamino)phenolate?
3-carboxy-4-(2-propylpentanoylamino)phenolate has a molecular weight of 278.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-(2-propylpentanoylamino)phenolate is sourced from PubChem (CID 54689486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).