9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate

C32H42N2O7 — CID 178139037

IUPAC9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
SMILESCOC(=O)[C@@H](CCC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H42N2O7/c1-31(2,3)40-29(37)26(33-27(22-14-10-8-11-15-22)23-16-12-9-13-17-23)21-19-24(35)18-20-25(28(36)39-7)34-30(38)41-32(4,5)6/h8-17,25-26H,18-21H2,1-7H3,(H,34,38)/t25-,26?/m1/s1
InChIKeyJEVMUXITUXOUCT-DCWQJPKNSA-N
MW566.70 g/mol
LogP5.43
Rot. Bonds12

About 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate

9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate (PubChem CID 178139037) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate.

Molecular Properties

Compound Name9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
PubChem CID178139037
Molecular FormulaC32H42N2O7
Molecular Weight566.70 g/mol
Exact Mass566.30
IUPAC Name9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
SMILESCOC(=O)[C@@H](CCC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H42N2O7/c1-31(2,3)40-29(37)26(33-27(22-14-10-8-11-15-22)23-16-12-9-13-17-23)21-19-24(35)18-20-25(28(36)39-7)34-30(38)41-32(4,5)6/h8-17,25-26H,18-21H2,1-7H3,(H,34,38)/t25-,26?/m1/s1
InChIKeyJEVMUXITUXOUCT-DCWQJPKNSA-N
XLogP5.43
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11115196
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate?
The IUPAC name of 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate (CID 178139037) is 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate.
What is the SMILES notation for 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate?
The canonical SMILES for 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate is COC(=O)[C@@H](CCC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate?
The InChIKey is JEVMUXITUXOUCT-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-31(2,3)40-29(37)26(33-27(22-14-10-8-11-15-22)23-16-12-9-13-17-23)21-19-24(35)18-20-25(28(36)39-7)34-30(38)41-32(4,5)6/h8-17,25-26H,18-21H2,1-7H3,(H,34,38)/t25-,26?/m1/s1.
What are the key properties of 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate?
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate has a molecular weight of 566.70 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate is sourced from PubChem (CID 178139037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).