benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H32F2NO7P — CID 10648362

IUPACbenzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOP(=O)(OCC)C(F)(F)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32F2NO7P/c1-7-29-32(27,30-8-2)21(22,23)15(3)17(24-19(26)31-20(4,5)6)18(25)28-14-16-12-10-9-11-13-16/h9-13,15,17H,7-8,14H2,1-6H3,(H,24,26)/t15-,17-/m1/s1
InChIKeyOWNASNFQWFSFTO-NVXWUHKLSA-N
MW479.46 g/mol
LogP5.12
Rot. Bonds11

About benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10648362) has the molecular formula C21H32F2NO7P and a molecular weight of 479.46 g/mol. Its IUPAC name is benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10648362
Molecular FormulaC21H32F2NO7P
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Namebenzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOP(=O)(OCC)C(F)(F)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32F2NO7P/c1-7-29-32(27,30-8-2)21(22,23)15(3)17(24-19(26)31-20(4,5)6)18(25)28-14-16-12-10-9-11-13-16/h9-13,15,17H,7-8,14H2,1-6H3,(H,24,26)/t15-,17-/m1/s1
InChIKeyOWNASNFQWFSFTO-NVXWUHKLSA-N
XLogP5.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10648362) is benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOP(=O)(OCC)C(F)(F)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OWNASNFQWFSFTO-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H32F2NO7P/c1-7-29-32(27,30-8-2)21(22,23)15(3)17(24-19(26)31-20(4,5)6)18(25)28-14-16-12-10-9-11-13-16/h9-13,15,17H,7-8,14H2,1-6H3,(H,24,26)/t15-,17-/m1/s1.
What are the key properties of benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 479.46 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10648362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).