[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

C28H32NO6P — CID 24828441

IUPAC[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H32NO6P/c1-2-34-27(30)25(18-22-12-6-3-7-13-22)21-36(32,33)26(19-23-14-8-4-9-15-23)29-28(31)35-20-24-16-10-5-11-17-24/h3-17,25-26H,2,18-21H2,1H3,(H,29,31)(H,32,33)/t25-,26+/m1/s1
InChIKeyLUOUDQMQRPBBQP-FTJBHMTQSA-N
MW509.54 g/mol
LogP5.17
Rot. Bonds12

About [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (PubChem CID 24828441) has the molecular formula C28H32NO6P and a molecular weight of 509.54 g/mol. Its IUPAC name is [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Name[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
PubChem CID24828441
Molecular FormulaC28H32NO6P
Molecular Weight509.54 g/mol
Exact Mass509.20
IUPAC Name[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H32NO6P/c1-2-34-27(30)25(18-22-12-6-3-7-13-22)21-36(32,33)26(19-23-14-8-4-9-15-23)29-28(31)35-20-24-16-10-5-11-17-24/h3-17,25-26H,2,18-21H2,1H3,(H,29,31)(H,32,33)/t25-,26+/m1/s1
InChIKeyLUOUDQMQRPBBQP-FTJBHMTQSA-N
XLogP5.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.17
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

[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
CID 70147295
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
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The IUPAC name of [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (CID 24828441) is [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The canonical SMILES for [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is CCOC(=O)[C@H](Cc1ccccc1)CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The InChIKey is LUOUDQMQRPBBQP-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H32NO6P/c1-2-34-27(30)25(18-22-12-6-3-7-13-22)21-36(32,33)26(19-23-14-8-4-9-15-23)29-28(31)35-20-24-16-10-5-11-17-24/h3-17,25-26H,2,18-21H2,1H3,(H,29,31)(H,32,33)/t25-,26+/m1/s1.
What are the key properties of [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid has a molecular weight of 509.54 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 24828441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).