4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid

C13H17NO5 — CID 107264668

IUPAC4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOCC(C)CC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H17NO5/c1-8(7-19-2)5-12(16)14-10-6-9(13(17)18)3-4-11(10)15/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNKEIGAJJVFDTQT-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.70
Rot. Bonds6

About 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid

4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid (PubChem CID 107264668) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
PubChem CID107264668
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOCC(C)CC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H17NO5/c1-8(7-19-2)5-12(16)14-10-6-9(13(17)18)3-4-11(10)15/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNKEIGAJJVFDTQT-UHFFFAOYSA-N
XLogP1.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 112750047
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
CID 107265243
5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 115410936
N-(2-amino-4-hydroxyphenyl)-4-methoxy-3-methylbutanamide
CID 107697356
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
N-(2-bromo-5-fluorophenyl)-4-methoxy-3-methylbutanamide
CID 103753613
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid (CID 107264668) is 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid is COCC(C)CC(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The InChIKey is NKEIGAJJVFDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(7-19-2)5-12(16)14-10-6-9(13(17)18)3-4-11(10)15/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 107264668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).