2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid

C26H34N2O4 — CID 174480855

IUPAC2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid
SMILESCCCCCC(=O)N(C)c1cc(-c2ccccc2)ccc1CC(NC(=O)CCC)C(=O)O
InChIInChI=1S/C26H34N2O4/c1-4-6-8-14-25(30)28(3)23-18-20(19-12-9-7-10-13-19)15-16-21(23)17-22(26(31)32)27-24(29)11-5-2/h7,9-10,12-13,15-16,18,22H,4-6,8,11,14,17H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyAZHQWSGZLKTODF-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.81
Rot. Bonds12

About 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid

2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid (PubChem CID 174480855) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid
PubChem CID174480855
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid
SMILESCCCCCC(=O)N(C)c1cc(-c2ccccc2)ccc1CC(NC(=O)CCC)C(=O)O
InChIInChI=1S/C26H34N2O4/c1-4-6-8-14-25(30)28(3)23-18-20(19-12-9-7-10-13-19)15-16-21(23)17-22(26(31)32)27-24(29)11-5-2/h7,9-10,12-13,15-16,18,22H,4-6,8,11,14,17H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyAZHQWSGZLKTODF-UHFFFAOYSA-N
XLogP4.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.81
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

2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
CID 85083148
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
The IUPAC name of 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid (CID 174480855) is 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid.
What is the SMILES notation for 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
The canonical SMILES for 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid is CCCCCC(=O)N(C)c1cc(-c2ccccc2)ccc1CC(NC(=O)CCC)C(=O)O.
What is the InChIKey of 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
The InChIKey is AZHQWSGZLKTODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-6-8-14-25(30)28(3)23-18-20(19-12-9-7-10-13-19)15-16-21(23)17-22(26(31)32)27-24(29)11-5-2/h7,9-10,12-13,15-16,18,22H,4-6,8,11,14,17H2,1-3H3,(H,27,29)(H,31,32).
What are the key properties of 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid is sourced from PubChem (CID 174480855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).