[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate

C21H25NO3 — CID 46619032

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC(C)C(=O)NCCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-19(18-12-8-5-9-13-18)21(24)25-16(2)20(23)22-15-14-17-10-6-4-7-11-17/h4-13,16,19H,3,14-15H2,1-2H3,(H,22,23)
InChIKeyOPOZMBRKFCKZCO-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.47
Rot. Bonds8

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate (PubChem CID 46619032) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
PubChem CID46619032
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC(C)C(=O)NCCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-19(18-12-8-5-9-13-18)21(24)25-16(2)20(23)22-15-14-17-10-6-4-7-11-17/h4-13,16,19H,3,14-15H2,1-2H3,(H,22,23)
InChIKeyOPOZMBRKFCKZCO-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
3-amino-2-phenyl-N-(2-phenylethyl)propanamide
CID 62879042
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7810977
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
(2S)-2-phenyl-N-(3-phenylpropyl)butanamide
CID 2300118
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46629703
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7810987
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate (CID 46619032) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate is CCC(C(=O)OC(C)C(=O)NCCc1ccccc1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate?
The InChIKey is OPOZMBRKFCKZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-19(18-12-8-5-9-13-18)21(24)25-16(2)20(23)22-15-14-17-10-6-4-7-11-17/h4-13,16,19H,3,14-15H2,1-2H3,(H,22,23).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate has a molecular weight of 339.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate is sourced from PubChem (CID 46619032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).