[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid

C23H23NO6P2 — CID 175556052

IUPAC[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)P(=O)(O)Cc1cc(-c2ccccc2)ccc1OP=O
InChIInChI=1S/C23H23NO6P2/c1-17(24-23(25)29-15-18-8-4-2-5-9-18)32(27,28)16-21-14-20(12-13-22(21)30-31-26)19-10-6-3-7-11-19/h2-14,17H,15-16H2,1H3,(H,24,25)(H,27,28)/t17-/m1/s1
InChIKeyTXRGKLPQHBLWKV-QGZVFWFLSA-N
MW471.39 g/mol
LogP5.98
Rot. Bonds9

About [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid

[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid (PubChem CID 175556052) has the molecular formula C23H23NO6P2 and a molecular weight of 471.39 g/mol. Its IUPAC name is [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid
PubChem CID175556052
Molecular FormulaC23H23NO6P2
Molecular Weight471.39 g/mol
Exact Mass471.10
IUPAC Name[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)P(=O)(O)Cc1cc(-c2ccccc2)ccc1OP=O
InChIInChI=1S/C23H23NO6P2/c1-17(24-23(25)29-15-18-8-4-2-5-9-18)32(27,28)16-21-14-20(12-13-22(21)30-31-26)19-10-6-3-7-11-19/h2-14,17H,15-16H2,1H3,(H,24,25)(H,27,28)/t17-/m1/s1
InChIKeyTXRGKLPQHBLWKV-QGZVFWFLSA-N
XLogP5.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.98
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

2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid?
The IUPAC name of [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid (CID 175556052) is [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid.
What is the SMILES notation for [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid?
The canonical SMILES for [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid is C[C@H](NC(=O)OCc1ccccc1)P(=O)(O)Cc1cc(-c2ccccc2)ccc1OP=O.
What is the InChIKey of [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid?
The InChIKey is TXRGKLPQHBLWKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23NO6P2/c1-17(24-23(25)29-15-18-8-4-2-5-9-18)32(27,28)16-21-14-20(12-13-22(21)30-31-26)19-10-6-3-7-11-19/h2-14,17H,15-16H2,1H3,(H,24,25)(H,27,28)/t17-/m1/s1.
What are the key properties of [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid?
[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid has a molecular weight of 471.39 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(phenylmethoxycarbonylamino)ethyl]-[(5-phenyl-2-phosphorosooxyphenyl)methyl]phosphinic acid is sourced from PubChem (CID 175556052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).