3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid

C27H38N2O3 — CID 11568347

IUPAC3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCCCC)c1
InChIInChI=1S/C27H38N2O3/c1-4-6-8-12-26(30)29(3)20-22-10-9-11-23(18-22)24-15-13-21(14-16-27(31)32)19-25(24)28-17-7-5-2/h9-11,13,15,18-19,28H,4-8,12,14,16-17,20H2,1-3H3,(H,31,32)
InChIKeyLPWRZFKOYAKKMW-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.12
Rot. Bonds14

About 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11568347) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID11568347
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCCCC)c1
InChIInChI=1S/C27H38N2O3/c1-4-6-8-12-26(30)29(3)20-22-10-9-11-23(18-22)24-15-13-21(14-16-27(31)32)19-25(24)28-17-7-5-2/h9-11,13,15,18-19,28H,4-8,12,14,16-17,20H2,1-3H3,(H,31,32)
InChIKeyLPWRZFKOYAKKMW-UHFFFAOYSA-N
XLogP6.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
N-benzyl-N-methylpentanamide
CID 4629611
3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid
CID 11671163
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794

Frequently Asked Questions

What is the IUPAC name of 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11568347) is 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCCCC)c1.
What is the InChIKey of 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is LPWRZFKOYAKKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-4-6-8-12-26(30)29(3)20-22-10-9-11-23(18-22)24-15-13-21(14-16-27(31)32)19-25(24)28-17-7-5-2/h9-11,13,15,18-19,28H,4-8,12,14,16-17,20H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 438.61 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11568347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).