tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H37N2O6P — CID 54765286

IUPACtert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC
InChIInChI=1S/C27H37N2O6P/c1-6-33-36(32,34-7-2)19-18-23(22-16-12-9-13-17-22)28-25(30)24(20-21-14-10-8-11-15-21)29-26(31)35-27(3,4)5/h8-19,23-24H,6-7,20H2,1-5H3,(H,28,30)(H,29,31)/b19-18+/t23?,24-/m0/s1
InChIKeyLHBPFKIZLZZHCH-MJAIPJCCSA-N
MW516.58 g/mol
LogP5.76
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 54765286) has the molecular formula C27H37N2O6P and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID54765286
Molecular FormulaC27H37N2O6P
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Nametert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC
InChIInChI=1S/C27H37N2O6P/c1-6-33-36(32,34-7-2)19-18-23(22-16-12-9-13-17-22)28-25(30)24(20-21-14-10-8-11-15-21)29-26(31)35-27(3,4)5/h8-19,23-24H,6-7,20H2,1-5H3,(H,28,30)(H,29,31)/b19-18+/t23?,24-/m0/s1
InChIKeyLHBPFKIZLZZHCH-MJAIPJCCSA-N
XLogP5.76
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(S)-carbamoyl(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}(cyclohexyl)methyl]carbamate
CID 6481513
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
[3-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-benzyl-3-oxopropyl]-[(1S)-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-2-phenylethyl]phosphinic acid
CID 44313907
isopropyl N-[(1S)-1-[[(1S)-1-benzyl-2-oxo-2-[[(1S)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]butyl]amino]ethyl]carbamoyl]-2-methyl-propyl]carbamate
CID 511067
{(S)-1-[1-(8-Methoxy-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44291084
tert-butyl N-[(S)-{[(1S)-1-[(1-{[(benzylcarbamoyl)methyl]carbamoyl}-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl]carbamoyl}(cyclohexyl)methyl]carbamate
CID 6481518
tert-butyl N-[(1S)-2-phenyl-1-(prop-2-en-1-ylcarbamoyl)ethyl]carbamate
CID 14308232
{(S)-1-[(R)-1-(8-Carbamoyl-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 9851237
{(R)-1-[(S)-3-Methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-3-phenyl-propyl}-phosphonic acid
CID 10097061
[(S)-1-(1-Methyl-1-nonylcarbamoyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 10650335
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10794358
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-dimethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14731929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 54765286) is tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LHBPFKIZLZZHCH-MJAIPJCCSA-N. The full InChI is InChI=1S/C27H37N2O6P/c1-6-33-36(32,34-7-2)19-18-23(22-16-12-9-13-17-22)28-25(30)24(20-21-14-10-8-11-15-21)29-26(31)35-27(3,4)5/h8-19,23-24H,6-7,20H2,1-5H3,(H,28,30)(H,29,31)/b19-18+/t23?,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 516.58 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 54765286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).