3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid

C21H26N2O3 — CID 10814125

IUPAC3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)CCNCCc1ccccc1
InChIInChI=1S/C21H26N2O3/c24-20(12-15-22-14-11-18-7-3-1-4-8-18)23(16-13-21(25)26)17-19-9-5-2-6-10-19/h1-10,22H,11-17H2,(H,25,26)
InChIKeyHFWXSLJERJXWBO-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.71
Rot. Bonds11

About 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid

3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid (PubChem CID 10814125) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid
PubChem CID10814125
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)CCNCCc1ccccc1
InChIInChI=1S/C21H26N2O3/c24-20(12-15-22-14-11-18-7-3-1-4-8-18)23(16-13-21(25)26)17-19-9-5-2-6-10-19/h1-10,22H,11-17H2,(H,25,26)
InChIKeyHFWXSLJERJXWBO-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.71
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-(2-phenylethylamino)-N,N-dipropylpropanamide
CID 109024274
N-benzyl-3-[2-(4-chlorophenyl)ethylamino]-N-ethylpropanamide
CID 109022888
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
CID 45343218
N-benzyl-N-ethyl-3-[2-(2-fluorophenyl)ethylamino]propanamide
CID 109022875
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
3-(6-phenylhexylamino)propanoic acid
CID 19811158
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
N-benzyl-N-ethyl-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109022877
N-benzyl-3-[2-(4-methoxyphenyl)ethylamino]-N-methylpropanamide
CID 109020403

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid (CID 10814125) is 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)C(=O)CCNCCc1ccccc1.
What is the InChIKey of 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid?
The InChIKey is HFWXSLJERJXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20(12-15-22-14-11-18-7-3-1-4-8-18)23(16-13-21(25)26)17-19-9-5-2-6-10-19/h1-10,22H,11-17H2,(H,25,26).
What are the key properties of 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid?
3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 10814125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).