3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid

C24H32N2O4 — CID 11603985

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2O)c1
InChIInChI=1S/C24H32N2O4/c1-3-4-5-6-7-15-25-24(30)26(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)27)12-14-23(28)29/h8-11,13,16-17,27H,3-7,12,14-15H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyHQYRZOALROHRDB-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.19
Rot. Bonds11

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid (PubChem CID 11603985) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid
PubChem CID11603985
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2O)c1
InChIInChI=1S/C24H32N2O4/c1-3-4-5-6-7-15-25-24(30)26(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)27)12-14-23(28)29/h8-11,13,16-17,27H,3-7,12,14-15H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyHQYRZOALROHRDB-UHFFFAOYSA-N
XLogP5.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid (CID 11603985) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2O)c1.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid?
The InChIKey is HQYRZOALROHRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-4-5-6-7-15-25-24(30)26(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)27)12-14-23(28)29/h8-11,13,16-17,27H,3-7,12,14-15H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 11603985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).