tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate

C32H40NO6P — CID 101443831

IUPACtert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
SMILESCCOP(=O)(C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H40NO6P/c1-5-38-40(36,24-28(30(34)39-32(2,3)4)21-25-15-9-6-10-16-25)29(22-26-17-11-7-12-18-26)33-31(35)37-23-27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3,(H,33,35)/t28-,29-,40?/m1/s1
InChIKeyFYJVHOMLAIXTLS-IMVCMCQESA-N
MW565.65 g/mol
LogP7.00
Rot. Bonds13

About tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate

tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate (PubChem CID 101443831) has the molecular formula C32H40NO6P and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
PubChem CID101443831
Molecular FormulaC32H40NO6P
Molecular Weight565.65 g/mol
Exact Mass565.26
IUPAC Nametert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
SMILESCCOP(=O)(C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H40NO6P/c1-5-38-40(36,24-28(30(34)39-32(2,3)4)21-25-15-9-6-10-16-25)29(22-26-17-11-7-12-18-26)33-31(35)37-23-27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3,(H,33,35)/t28-,29-,40?/m1/s1
InChIKeyFYJVHOMLAIXTLS-IMVCMCQESA-N
XLogP7.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728
[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
CID 68818250
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
The IUPAC name of tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate (CID 101443831) is tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate is CCOP(=O)(C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
The InChIKey is FYJVHOMLAIXTLS-IMVCMCQESA-N. The full InChI is InChI=1S/C32H40NO6P/c1-5-38-40(36,24-28(30(34)39-32(2,3)4)21-25-15-9-6-10-16-25)29(22-26-17-11-7-12-18-26)33-31(35)37-23-27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3,(H,33,35)/t28-,29-,40?/m1/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate has a molecular weight of 565.65 g/mol, XLogP of 7.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate is sourced from PubChem (CID 101443831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).