[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

C34H36NO6P — CID 18668669

IUPAC[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H36NO6P/c1-2-40-33(36)31(22-27-18-20-30(21-19-27)29-16-10-5-11-17-29)25-42(38,39)32(23-26-12-6-3-7-13-26)35-34(37)41-24-28-14-8-4-9-15-28/h3-21,31-32H,2,22-25H2,1H3,(H,35,37)(H,38,39)
InChIKeyDTCIQMYSHIQYAB-UHFFFAOYSA-N
MW585.64 g/mol
LogP6.84
Rot. Bonds13

About [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (PubChem CID 18668669) has the molecular formula C34H36NO6P and a molecular weight of 585.64 g/mol. Its IUPAC name is [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Name[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
PubChem CID18668669
Molecular FormulaC34H36NO6P
Molecular Weight585.64 g/mol
Exact Mass585.23
IUPAC Name[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H36NO6P/c1-2-40-33(36)31(22-27-18-20-30(21-19-27)29-16-10-5-11-17-29)25-42(38,39)32(23-26-12-6-3-7-13-26)35-34(37)41-24-28-14-8-4-9-15-28/h3-21,31-32H,2,22-25H2,1H3,(H,35,37)(H,38,39)
InChIKeyDTCIQMYSHIQYAB-UHFFFAOYSA-N
XLogP6.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
CID 70147295
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The IUPAC name of [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (CID 18668669) is [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The canonical SMILES for [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The InChIKey is DTCIQMYSHIQYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NO6P/c1-2-40-33(36)31(22-27-18-20-30(21-19-27)29-16-10-5-11-17-29)25-42(38,39)32(23-26-12-6-3-7-13-26)35-34(37)41-24-28-14-8-4-9-15-28/h3-21,31-32H,2,22-25H2,1H3,(H,35,37)(H,38,39).
What are the key properties of [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid has a molecular weight of 585.64 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 18668669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).