2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid

C16H21NO4 — CID 79790035

IUPAC2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C=Cc1cc(C)ccc1OC)C(=O)O
InChIInChI=1S/C16H21NO4/c1-5-16(3,15(19)20)17-14(18)9-7-12-10-11(2)6-8-13(12)21-4/h6-10H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyZZEMYDRERBSXIH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.39
Rot. Bonds6

About 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid

2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid (PubChem CID 79790035) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
PubChem CID79790035
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C=Cc1cc(C)ccc1OC)C(=O)O
InChIInChI=1S/C16H21NO4/c1-5-16(3,15(19)20)17-14(18)9-7-12-10-11(2)6-8-13(12)21-4/h6-10H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyZZEMYDRERBSXIH-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 103946334
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 60531581
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 111912225
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
N-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 111912312

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid (CID 79790035) is 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C=Cc1cc(C)ccc1OC)C(=O)O.
What is the InChIKey of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid?
The InChIKey is ZZEMYDRERBSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-16(3,15(19)20)17-14(18)9-7-12-10-11(2)6-8-13(12)21-4/h6-10H,5H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid?
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79790035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).