3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid

C25H34N2O4 — CID 67304496

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C(C)C(O)C(=O)O)cc2)c1
InChIInChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(31)27(3)22-11-9-10-21(17-22)20-14-12-19(13-15-20)18(2)23(28)24(29)30/h9-15,17-18,23,28H,4-8,16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyNUIKPCYTQASTKQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.02
Rot. Bonds11

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid (PubChem CID 67304496) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid
PubChem CID67304496
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C(C)C(O)C(=O)O)cc2)c1
InChIInChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(31)27(3)22-11-9-10-21(17-22)20-14-12-19(13-15-20)18(2)23(28)24(29)30/h9-15,17-18,23,28H,4-8,16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyNUIKPCYTQASTKQ-UHFFFAOYSA-N
XLogP5.02
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.02
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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Related Compounds

(S)-3-[3''-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureido-propionic acid
CID 44266898
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266927
(S)-2-Ethoxycarbonylamino-3-[3''-(3-propyl-ureido)-biphenyl-4-yl]-propionic acid
CID 44266954
(2S)-2-(2-methylpropoxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266969
(2S)-2-(cyclopentyloxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266974
2-[3-Fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 127031161
US10647665, Example 1-23
CID 138600519
3-[3-[(4-Fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11512382
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
3-[3-[(4-Fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11598960
3-[4-[4-Fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11632441
3-[4-[3-[Methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid
CID 11647773

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid (CID 67304496) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C(C)C(O)C(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid?
The InChIKey is NUIKPCYTQASTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(31)27(3)22-11-9-10-21(17-22)20-14-12-19(13-15-20)18(2)23(28)24(29)30/h9-15,17-18,23,28H,4-8,16H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid has a molecular weight of 426.56 g/mol, XLogP of 5.02, 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]phenyl]-2-hydroxybutanoic acid is sourced from PubChem (CID 67304496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).