2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid

C16H21NO4 — CID 76930560

IUPAC2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1cc(C)ccc1OC
InChIInChI=1S/C16H21NO4/c1-5-13(16(19)20)17(3)15(18)9-7-12-10-11(2)6-8-14(12)21-4/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyFAAHBGAETQCLLQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds6

About 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid

2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid (PubChem CID 76930560) 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-enoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
PubChem CID76930560
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1cc(C)ccc1OC
InChIInChI=1S/C16H21NO4/c1-5-13(16(19)20)17(3)15(18)9-7-12-10-11(2)6-8-14(12)21-4/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyFAAHBGAETQCLLQ-UHFFFAOYSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
CID 100521470
2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930490
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
2-[3-(4-ethoxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930450
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 60559301

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid?
The IUPAC name of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid (CID 76930560) is 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)C=Cc1cc(C)ccc1OC.
What is the InChIKey of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid?
The InChIKey is FAAHBGAETQCLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-13(16(19)20)17(3)15(18)9-7-12-10-11(2)6-8-14(12)21-4/h6-10,13H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid?
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 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-enoyl-methylamino]butanoic acid is sourced from PubChem (CID 76930560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).