6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid

C25H32N2O3 — CID 101015025

IUPAC6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid
SMILESC=CCN(CCCCC(NC(=O)CCc1ccccc1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-2-18-27(20-22-13-7-4-8-14-22)19-10-9-15-23(25(29)30)26-24(28)17-16-21-11-5-3-6-12-21/h2-8,11-14,23H,1,9-10,15-20H2,(H,26,28)(H,29,30)
InChIKeyVJBBFBDXCOBDMU-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.05
Rot. Bonds14

About 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid

6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid (PubChem CID 101015025) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid
PubChem CID101015025
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid
SMILESC=CCN(CCCCC(NC(=O)CCc1ccccc1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-2-18-27(20-22-13-7-4-8-14-22)19-10-9-15-23(25(29)30)26-24(28)17-16-21-11-5-3-6-12-21/h2-8,11-14,23H,1,9-10,15-20H2,(H,26,28)(H,29,30)
InChIKeyVJBBFBDXCOBDMU-UHFFFAOYSA-N
XLogP4.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid?
The IUPAC name of 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid (CID 101015025) is 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid.
What is the SMILES notation for 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid?
The canonical SMILES for 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid is C=CCN(CCCCC(NC(=O)CCc1ccccc1)C(=O)O)Cc1ccccc1.
What is the InChIKey of 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid?
The InChIKey is VJBBFBDXCOBDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-2-18-27(20-22-13-7-4-8-14-22)19-10-9-15-23(25(29)30)26-24(28)17-16-21-11-5-3-6-12-21/h2-8,11-14,23H,1,9-10,15-20H2,(H,26,28)(H,29,30).
What are the key properties of 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid?
6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(prop-2-enyl)amino]-2-(3-phenylpropanoylamino)hexanoic acid is sourced from PubChem (CID 101015025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).