4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid

C15H21NO4 — CID 107264758

IUPAC4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
SMILESCC(CC(=O)Nc1cc(C(=O)O)ccc1O)C(C)(C)C
InChIInChI=1S/C15H21NO4/c1-9(15(2,3)4)7-13(18)16-11-8-10(14(19)20)5-6-12(11)17/h5-6,8-9,17H,7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyMIVNEFCASRKVMO-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.10
Rot. Bonds4

About 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid

4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid (PubChem CID 107264758) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
PubChem CID107264758
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
SMILESCC(CC(=O)Nc1cc(C(=O)O)ccc1O)C(C)(C)C
InChIInChI=1S/C15H21NO4/c1-9(15(2,3)4)7-13(18)16-11-8-10(14(19)20)5-6-12(11)17/h5-6,8-9,17H,7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyMIVNEFCASRKVMO-UHFFFAOYSA-N
XLogP3.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 107264668
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
CID 107265243
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
N-(2-amino-4-bromophenyl)-3,4,4-trimethylpentanamide
CID 63832500
3-methyl-N-(2-methylpropyl)-4-(3,4,4-trimethylpentanoylamino)benzamide
CID 86901347
N-(4-bromo-2-cyanophenyl)-3,4,4-trimethylpentanamide
CID 82707700
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The IUPAC name of 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid (CID 107264758) is 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The canonical SMILES for 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid is CC(CC(=O)Nc1cc(C(=O)O)ccc1O)C(C)(C)C.
What is the InChIKey of 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The InChIKey is MIVNEFCASRKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(15(2,3)4)7-13(18)16-11-8-10(14(19)20)5-6-12(11)17/h5-6,8-9,17H,7H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid is sourced from PubChem (CID 107264758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).