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

C13H16INO4 — CID 112750047

IUPAC4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOCC(C)CC(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C13H16INO4/c1-8(7-19-2)5-12(16)15-11-6-9(13(17)18)3-4-10(11)14/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRTJROKVNXSNRRQ-UHFFFAOYSA-N
MW377.18 g/mol
LogP2.60
Rot. Bonds6

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

4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid (PubChem CID 112750047) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
PubChem CID112750047
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Name4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOCC(C)CC(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C13H16INO4/c1-8(7-19-2)5-12(16)15-11-6-9(13(17)18)3-4-10(11)14/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRTJROKVNXSNRRQ-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 107264668
4-iodo-3-(propanoylamino)benzoic acid
CID 127019066
5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 115410936
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
N-(2-amino-4-hydroxyphenyl)-4-methoxy-3-methylbutanamide
CID 107697356
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
N-(2-bromo-5-fluorophenyl)-4-methoxy-3-methylbutanamide
CID 103753613
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid (CID 112750047) is 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid is COCC(C)CC(=O)Nc1cc(C(=O)O)ccc1I.
What is the InChIKey of 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The InChIKey is RTJROKVNXSNRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4/c1-8(7-19-2)5-12(16)15-11-6-9(13(17)18)3-4-10(11)14/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid has a molecular weight of 377.18 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 112750047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).