benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate

C25H29F2NO5 — CID 135064079

IUPACbenzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)[C@@](F)(C(=O)OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO5/c1-16(2)21(29)25(27,22(30)32-15-17-9-7-6-8-10-17)20(18-11-13-19(26)14-12-18)28-23(31)33-24(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,28,31)/t20-,25+/m0/s1
InChIKeyPPVRZAIQXQOLQF-NBGIEHNGSA-N
MW461.51 g/mol
LogP5.07
Rot. Bonds8

About benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate

benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate (PubChem CID 135064079) has the molecular formula C25H29F2NO5 and a molecular weight of 461.51 g/mol. Its IUPAC name is benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate
PubChem CID135064079
Molecular FormulaC25H29F2NO5
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Namebenzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)[C@@](F)(C(=O)OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO5/c1-16(2)21(29)25(27,22(30)32-15-17-9-7-6-8-10-17)20(18-11-13-19(26)14-12-18)28-23(31)33-24(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,28,31)/t20-,25+/m0/s1
InChIKeyPPVRZAIQXQOLQF-NBGIEHNGSA-N
XLogP5.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate?
The IUPAC name of benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate (CID 135064079) is benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate is CC(C)C(=O)[C@@](F)(C(=O)OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate?
The InChIKey is PPVRZAIQXQOLQF-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H29F2NO5/c1-16(2)21(29)25(27,22(30)32-15-17-9-7-6-8-10-17)20(18-11-13-19(26)14-12-18)28-23(31)33-24(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,28,31)/t20-,25+/m0/s1.
What are the key properties of benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate?
benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate has a molecular weight of 461.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 135064079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).