2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide

C21H23NO3 — CID 88884441

IUPAC2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide
SMILESCCC(=O)C(C(=O)N[C@@H](CC)c1ccccc1)c1ccccc1C=O
InChIInChI=1S/C21H23NO3/c1-3-18(15-10-6-5-7-11-15)22-21(25)20(19(24)4-2)17-13-9-8-12-16(17)14-23/h5-14,18,20H,3-4H2,1-2H3,(H,22,25)/t18-,20?/m0/s1
InChIKeyBYWMTQASTJBWHL-LROBGIAVSA-N
MW337.42 g/mol
LogP3.83
Rot. Bonds8

About 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide

2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide (PubChem CID 88884441) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide.

Molecular Properties

Compound Name2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide
PubChem CID88884441
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide
SMILESCCC(=O)C(C(=O)N[C@@H](CC)c1ccccc1)c1ccccc1C=O
InChIInChI=1S/C21H23NO3/c1-3-18(15-10-6-5-7-11-15)22-21(25)20(19(24)4-2)17-13-9-8-12-16(17)14-23/h5-14,18,20H,3-4H2,1-2H3,(H,22,25)/t18-,20?/m0/s1
InChIKeyBYWMTQASTJBWHL-LROBGIAVSA-N
XLogP3.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide?
The IUPAC name of 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide (CID 88884441) is 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide.
What is the SMILES notation for 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide?
The canonical SMILES for 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide is CCC(=O)C(C(=O)N[C@@H](CC)c1ccccc1)c1ccccc1C=O.
What is the InChIKey of 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide?
The InChIKey is BYWMTQASTJBWHL-LROBGIAVSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-18(15-10-6-5-7-11-15)22-21(25)20(19(24)4-2)17-13-9-8-12-16(17)14-23/h5-14,18,20H,3-4H2,1-2H3,(H,22,25)/t18-,20?/m0/s1.
What are the key properties of 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide?
2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide has a molecular weight of 337.42 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylphenyl)-3-oxo-N-[(1S)-1-phenylpropyl]pentanamide is sourced from PubChem (CID 88884441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).