2-oxo-3-(6-phenylhexanoylamino)propanoic acid

C15H19NO4 — CID 59565788

IUPAC2-oxo-3-(6-phenylhexanoylamino)propanoic acid
SMILESO=C(CCCCCc1ccccc1)NCC(=O)C(=O)O
InChIInChI=1S/C15H19NO4/c17-13(15(19)20)11-16-14(18)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,18)(H,19,20)
InChIKeyCIFOEJXDJPPGEW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.56
Rot. Bonds9

About 2-oxo-3-(6-phenylhexanoylamino)propanoic acid

2-oxo-3-(6-phenylhexanoylamino)propanoic acid (PubChem CID 59565788) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-oxo-3-(6-phenylhexanoylamino)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(6-phenylhexanoylamino)propanoic acid
PubChem CID59565788
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-oxo-3-(6-phenylhexanoylamino)propanoic acid
SMILESO=C(CCCCCc1ccccc1)NCC(=O)C(=O)O
InChIInChI=1S/C15H19NO4/c17-13(15(19)20)11-16-14(18)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,18)(H,19,20)
InChIKeyCIFOEJXDJPPGEW-UHFFFAOYSA-N
XLogP1.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
N-ethyl-6-phenylhexanamide
CID 70953257
N-methyl-9-phenylnonanamide
CID 118028570
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
2-[5-(4-iodophenyl)pentanoylamino]acetic acid
CID 119350131
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
N-(4-phenylbutyl)hexanamide
CID 4985988
15-phenylpentadecanoic acid
CID 2737151
potassium 15-phenylpentadecanoate
CID 23717018
N-(2-phenylethyl)undec-10-enamide
CID 3930064

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(6-phenylhexanoylamino)propanoic acid?
The IUPAC name of 2-oxo-3-(6-phenylhexanoylamino)propanoic acid (CID 59565788) is 2-oxo-3-(6-phenylhexanoylamino)propanoic acid.
What is the SMILES notation for 2-oxo-3-(6-phenylhexanoylamino)propanoic acid?
The canonical SMILES for 2-oxo-3-(6-phenylhexanoylamino)propanoic acid is O=C(CCCCCc1ccccc1)NCC(=O)C(=O)O.
What is the InChIKey of 2-oxo-3-(6-phenylhexanoylamino)propanoic acid?
The InChIKey is CIFOEJXDJPPGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-13(15(19)20)11-16-14(18)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,18)(H,19,20).
What are the key properties of 2-oxo-3-(6-phenylhexanoylamino)propanoic acid?
2-oxo-3-(6-phenylhexanoylamino)propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(6-phenylhexanoylamino)propanoic acid is sourced from PubChem (CID 59565788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).