benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate

C25H25NO3 — CID 54196079

IUPACbenzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
SMILESO=C[C@H](Cc1ccccc1CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO3/c27-18-24(26-25(28)29-19-21-11-5-2-6-12-21)17-23-14-8-7-13-22(23)16-15-20-9-3-1-4-10-20/h1-14,18,24H,15-17,19H2,(H,26,28)/t24-/m0/s1
InChIKeyPLWRULDQGICUBV-DEOSSOPVSA-N
MW387.48 g/mol
LogP4.51
Rot. Bonds9

About benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate (PubChem CID 54196079) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
PubChem CID54196079
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namebenzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
SMILESO=C[C@H](Cc1ccccc1CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO3/c27-18-24(26-25(28)29-19-21-11-5-2-6-12-21)17-23-14-8-7-13-22(23)16-15-20-9-3-1-4-10-20/h1-14,18,24H,15-17,19H2,(H,26,28)/t24-/m0/s1
InChIKeyPLWRULDQGICUBV-DEOSSOPVSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15289316
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 135071512
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23574370
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate (CID 54196079) is benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate is O=C[C@H](Cc1ccccc1CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is PLWRULDQGICUBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25NO3/c27-18-24(26-25(28)29-19-21-11-5-2-6-12-21)17-23-14-8-7-13-22(23)16-15-20-9-3-1-4-10-20/h1-14,18,24H,15-17,19H2,(H,26,28)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 54196079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).