4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid

C15H21NO4 — CID 82349829

IUPAC4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc(OC)cc1C
InChIInChI=1S/C15H21NO4/c1-4-7-16-13(9-14(17)18)15(19)12-6-5-11(20-3)8-10(12)2/h4-6,8,13,15-16,19H,1,7,9H2,2-3H3,(H,17,18)
InChIKeyZQWAVSOLLJAVTE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.66
Rot. Bonds8

About 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid

4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid (PubChem CID 82349829) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
PubChem CID82349829
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc(OC)cc1C
InChIInChI=1S/C15H21NO4/c1-4-7-16-13(9-14(17)18)15(19)12-6-5-11(20-3)8-10(12)2/h4-6,8,13,15-16,19H,1,7,9H2,2-3H3,(H,17,18)
InChIKeyZQWAVSOLLJAVTE-UHFFFAOYSA-N
XLogP1.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
4-(2,5-dimethoxyphenyl)-3-(ethylamino)-4-hydroxybutanoic acid
CID 82348735
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
CID 82348223
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
methyl 5-hydroxy-5-(4-methoxy-2-methylphenyl)-4-(methylamino)pentanoate
CID 82349885
4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
CID 82617488
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82349465
2,2-dichloro-1-(4-methoxy-2-methylphenyl)ethanol
CID 164892247
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
5-methoxy-2-[phenyl-(prop-2-enylamino)methyl]phenol
CID 43189582
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid (CID 82349829) is 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)C(O)c1ccc(OC)cc1C.
What is the InChIKey of 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
The InChIKey is ZQWAVSOLLJAVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-7-16-13(9-14(17)18)15(19)12-6-5-11(20-3)8-10(12)2/h4-6,8,13,15-16,19H,1,7,9H2,2-3H3,(H,17,18).
What are the key properties of 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82349829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).