3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid

C14H20N2O4 — CID 107265243

IUPAC3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
SMILESCC(CCN)CCC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C14H20N2O4/c1-9(6-7-15)2-5-13(18)16-11-8-10(14(19)20)3-4-12(11)17/h3-4,8-9,17H,2,5-7,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyADDGNWVMCTYCNQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.79
Rot. Bonds7

About 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid

3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid (PubChem CID 107265243) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
PubChem CID107265243
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
SMILESCC(CCN)CCC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C14H20N2O4/c1-9(6-7-15)2-5-13(18)16-11-8-10(14(19)20)3-4-12(11)17/h3-4,8-9,17H,2,5-7,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyADDGNWVMCTYCNQ-UHFFFAOYSA-N
XLogP1.79
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 107264668
5-amino-N-(5-bromo-2-hydroxyphenyl)-4-methylpentanamide
CID 82688311
4-hydroxy-3-(3-pyridin-4-ylpropanoylamino)benzoic acid
CID 107264616
6-amino-N-(5-iodo-2-methylphenyl)-4-methylhexanamide
CID 114257291
6-amino-N-(2-bromo-5-chlorophenyl)-4-methylhexanamide
CID 81271124
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
CID 82011492
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid (CID 107265243) is 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid is CC(CCN)CCC(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid?
The InChIKey is ADDGNWVMCTYCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(6-7-15)2-5-13(18)16-11-8-10(14(19)20)3-4-12(11)17/h3-4,8-9,17H,2,5-7,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid?
3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107265243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).