ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate

C34H36NO6P — CID 11060960

IUPACethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(OC(c1ccccc1)c1ccccc1)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H36NO6P/c1-2-39-32(36)23-24-42(38,41-33(29-19-11-5-12-20-29)30-21-13-6-14-22-30)31(25-27-15-7-3-8-16-27)35-34(37)40-26-28-17-9-4-10-18-28/h3-22,31,33H,2,23-26H2,1H3,(H,35,37)
InChIKeyFQIJDURQBWSTNB-UHFFFAOYSA-N
MW585.64 g/mol
LogP7.52
Rot. Bonds14

About ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate

ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate (PubChem CID 11060960) has the molecular formula C34H36NO6P and a molecular weight of 585.64 g/mol. Its IUPAC name is ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
PubChem CID11060960
Molecular FormulaC34H36NO6P
Molecular Weight585.64 g/mol
Exact Mass585.23
IUPAC Nameethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(OC(c1ccccc1)c1ccccc1)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H36NO6P/c1-2-39-32(36)23-24-42(38,41-33(29-19-11-5-12-20-29)30-21-13-6-14-22-30)31(25-27-15-7-3-8-16-27)35-34(37)40-26-28-17-9-4-10-18-28/h3-22,31,33H,2,23-26H2,1H3,(H,35,37)
InChIKeyFQIJDURQBWSTNB-UHFFFAOYSA-N
XLogP7.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 57.52
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

[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid
CID 154702034
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate
CID 101493422
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
The IUPAC name of ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate (CID 11060960) is ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate.
What is the SMILES notation for ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
The canonical SMILES for ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate is CCOC(=O)CCP(=O)(OC(c1ccccc1)c1ccccc1)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
The InChIKey is FQIJDURQBWSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NO6P/c1-2-39-32(36)23-24-42(38,41-33(29-19-11-5-12-20-29)30-21-13-6-14-22-30)31(25-27-15-7-3-8-16-27)35-34(37)40-26-28-17-9-4-10-18-28/h3-22,31,33H,2,23-26H2,1H3,(H,35,37).
What are the key properties of ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate?
ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate has a molecular weight of 585.64 g/mol, XLogP of 7.52, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate is sourced from PubChem (CID 11060960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).