dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate

C30H30F3NO6 — CID 139260868

IUPACdibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H30F3NO6/c1-29(2,3)40-28(37)34-25(22-15-10-16-23(17-22)30(31,32)33)24(26(35)38-18-20-11-6-4-7-12-20)27(36)39-19-21-13-8-5-9-14-21/h4-17,24-25H,18-19H2,1-3H3,(H,34,37)/t25-/m0/s1
InChIKeyHLAUMVFKUGDSFP-VWLOTQADSA-N
MW557.57 g/mol
LogP6.37
Rot. Bonds9

About dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate

dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 139260868) has the molecular formula C30H30F3NO6 and a molecular weight of 557.57 g/mol. Its IUPAC name is dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID139260868
Molecular FormulaC30H30F3NO6
Molecular Weight557.57 g/mol
Exact Mass557.20
IUPAC Namedibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H30F3NO6/c1-29(2,3)40-28(37)34-25(22-15-10-16-23(17-22)30(31,32)33)24(26(35)38-18-20-11-6-4-7-12-20)27(36)39-19-21-13-8-5-9-14-21/h4-17,24-25H,18-19H2,1-3H3,(H,34,37)/t25-/m0/s1
InChIKeyHLAUMVFKUGDSFP-VWLOTQADSA-N
XLogP6.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate (CID 139260868) is dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate is CC(C)(C)OC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is HLAUMVFKUGDSFP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F3NO6/c1-29(2,3)40-28(37)34-25(22-15-10-16-23(17-22)30(31,32)33)24(26(35)38-18-20-11-6-4-7-12-20)27(36)39-19-21-13-8-5-9-14-21/h4-17,24-25H,18-19H2,1-3H3,(H,34,37)/t25-/m0/s1.
What are the key properties of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate?
dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 557.57 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 139260868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).