tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H35FN2O4 — CID 11386802

IUPACtert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H35FN2O4/c1-30(2,3)37-28(35)27(33-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22)26(23-17-19-24(32)20-18-23)34-29(36)38-31(4,5)6/h7-20,26-27H,1-6H3,(H,34,36)/t26-,27+/m1/s1
InChIKeyCPWCUWPZTWDHGF-SXOMAYOGSA-N
MW518.63 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11386802) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11386802
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Nametert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H35FN2O4/c1-30(2,3)37-28(35)27(33-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22)26(23-17-19-24(32)20-18-23)34-29(36)38-31(4,5)6/h7-20,26-27H,1-6H3,(H,34,36)/t26-,27+/m1/s1
InChIKeyCPWCUWPZTWDHGF-SXOMAYOGSA-N
XLogP6.64
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11386802) is tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CPWCUWPZTWDHGF-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-30(2,3)37-28(35)27(33-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22)26(23-17-19-24(32)20-18-23)34-29(36)38-31(4,5)6/h7-20,26-27H,1-6H3,(H,34,36)/t26-,27+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 518.63 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11386802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).