methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate

C27H33NO7 — CID 162417636

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate
SMILES[2H]C(CC(=O)c1ccc(-c2ccccc2)cc1)(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33NO7/c1-26(2,3)34-24(31)28(25(32)35-27(4,5)6)21(23(30)33-7)17-22(29)20-15-13-19(14-16-20)18-11-9-8-10-12-18/h8-16,21H,17H2,1-7H3/i21D
InChIKeyHRKKQBYQKXYWPF-KRLANHAZSA-N
MW484.57 g/mol
LogP5.64
Rot. Bonds6

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 162417636) has the molecular formula C27H33NO7 and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID162417636
Molecular FormulaC27H33NO7
Molecular Weight484.57 g/mol
Exact Mass484.23
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate
SMILES[2H]C(CC(=O)c1ccc(-c2ccccc2)cc1)(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33NO7/c1-26(2,3)34-24(31)28(25(32)35-27(4,5)6)21(23(30)33-7)17-22(29)20-15-13-19(14-16-20)18-11-9-8-10-12-18/h8-16,21H,17H2,1-7H3/i21D
InChIKeyHRKKQBYQKXYWPF-KRLANHAZSA-N
XLogP5.64
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate with MolForge

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Related Compounds

Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 162417627
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 162417628
methyl (2S)-2-[(2-oxo-2-phenylacetyl)-(trifluoromethyl)amino]-3-phenylpropanoate
CID 176438394
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 15234705
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
CID 70972403
Methyl 2-acetylamino-4-oxo-3,4-diphenylbutyrate
CID 15307545
[3-(4-Benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate
CID 45358212
Methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate
CID 74936057
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 101246460
tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101442565
methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
CID 134943920
methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate
CID 135006355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate (CID 162417636) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate is [2H]C(CC(=O)c1ccc(-c2ccccc2)cc1)(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is HRKKQBYQKXYWPF-KRLANHAZSA-N. The full InChI is InChI=1S/C27H33NO7/c1-26(2,3)34-24(31)28(25(32)35-27(4,5)6)21(23(30)33-7)17-22(29)20-15-13-19(14-16-20)18-11-9-8-10-12-18/h8-16,21H,17H2,1-7H3/i21D.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 484.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 162417636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).