dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate

C30H30F3NO6 — CID 102184266

IUPACdibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H30F3NO6/c1-29(2,3)40-28(37)34-25(22-14-16-23(17-15-22)30(31,32)33)24(26(35)38-18-20-10-6-4-7-11-20)27(36)39-19-21-12-8-5-9-13-21/h4-17,24-25H,18-19H2,1-3H3,(H,34,37)/t25-/m0/s1
InChIKeyNTEDXWCCERBHPJ-VWLOTQADSA-N
MW557.57 g/mol
LogP6.37
Rot. Bonds9

About dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate

dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 102184266) 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]-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID102184266
Molecular FormulaC30H30F3NO6
Molecular Weight557.57 g/mol
Exact Mass557.20
IUPAC Namedibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H30F3NO6/c1-29(2,3)40-28(37)34-25(22-14-16-23(17-15-22)30(31,32)33)24(26(35)38-18-20-10-6-4-7-11-20)27(36)39-19-21-12-8-5-9-13-21/h4-17,24-25H,18-19H2,1-3H3,(H,34,37)/t25-/m0/s1
InChIKeyNTEDXWCCERBHPJ-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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Related Compounds

Benzyl 6-methyl-2-oxo-4-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2918332
(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propyl)-carbamic acid benzyl ester
CID 21145877
[1-(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 21145878
[(S)-1-(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 44460995
Prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 16758956
prop-2-enyl 2-[(R)-(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 23872062
Dibenzyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 16046653
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459542
methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459576
Carbamic acid, (3,3-difluoro-2,4-dioxo-1-(phenylmethyl)-4-((phenylmethyl)amino)butyl)-, phenylmethyl ester
CID 454609
Carbamic acid, (1-(((3,3-difluoro-2,4-dioxo-1-(phenylmethyl)-4-((phenylmethyl)amino)butyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester
CID 454610
(4S)-4-{(2S)-2-[(phenylmethoxy)carbonylamino]pentanoylamino}-2,2-difluoro-3-oxo-5-phenyl-N-benzylpentanamide
CID 454619

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 102184266) is dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate is CC(C)(C)OC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is NTEDXWCCERBHPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F3NO6/c1-29(2,3)40-28(37)34-25(22-14-16-23(17-15-22)30(31,32)33)24(26(35)38-18-20-10-6-4-7-11-20)27(36)39-19-21-12-8-5-9-13-21/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]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(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]-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 102184266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).