benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

C25H24N2O4 — CID 7613158

IUPACbenzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H24N2O4/c1-18(28)21-13-8-14-22(16-21)26-24(29)23(15-19-9-4-2-5-10-19)27-25(30)31-17-20-11-6-3-7-12-20/h2-14,16,23H,15,17H2,1H3,(H,26,29)(H,27,30)/t23-/m0/s1
InChIKeyAIRUASDMZUWOHM-QHCPKHFHSA-N
MW416.48 g/mol
LogP4.37
Rot. Bonds8

About benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 7613158) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID7613158
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namebenzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H24N2O4/c1-18(28)21-13-8-14-22(16-21)26-24(29)23(15-19-9-4-2-5-10-19)27-25(30)31-17-20-11-6-3-7-12-20/h2-14,16,23H,15,17H2,1H3,(H,26,29)(H,27,30)/t23-/m0/s1
InChIKeyAIRUASDMZUWOHM-QHCPKHFHSA-N
XLogP4.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699939
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benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
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benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
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CID 5289617
benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate
CID 55653455
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate
CID 139822193
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 7613158) is benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate is CC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AIRUASDMZUWOHM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-18(28)21-13-8-14-22(16-21)26-24(29)23(15-19-9-4-2-5-10-19)27-25(30)31-17-20-11-6-3-7-12-20/h2-14,16,23H,15,17H2,1H3,(H,26,29)(H,27,30)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 7613158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).