ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate

C37H46NO7P — CID 10556183

IUPACditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H46NO7P/c1-35(2,3)43-32(40)29(38-34(42)45-37(7,8)9)25-30(39)31(33(41)44-36(4,5)6)46(26-19-13-10-14-20-26,27-21-15-11-16-22-27)28-23-17-12-18-24-28/h10-24,29H,25H2,1-9H3,(H,38,42)/t29-/m0/s1
InChIKeyAEAOTHIIOAZPIL-LJAQVGFWSA-N
MW647.75 g/mol
LogP5.69
Rot. Bonds9

About ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate

ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate (PubChem CID 10556183) has the molecular formula C37H46NO7P and a molecular weight of 647.75 g/mol. Its IUPAC name is ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate.

Molecular Properties

Compound Nameditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate
PubChem CID10556183
Molecular FormulaC37H46NO7P
Molecular Weight647.75 g/mol
Exact Mass647.30
IUPAC Nameditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H46NO7P/c1-35(2,3)43-32(40)29(38-34(42)45-37(7,8)9)25-30(39)31(33(41)44-36(4,5)6)46(26-19-13-10-14-20-26,27-21-15-11-16-22-27)28-23-17-12-18-24-28/h10-24,29H,25H2,1-9H3,(H,38,42)/t29-/m0/s1
InChIKeyAEAOTHIIOAZPIL-LJAQVGFWSA-N
XLogP5.69
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate
CID 14780260
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
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
benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
CID 54318947
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate?
The IUPAC name of ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate (CID 10556183) is ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate.
What is the SMILES notation for ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate?
The canonical SMILES for ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate?
The InChIKey is AEAOTHIIOAZPIL-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H46NO7P/c1-35(2,3)43-32(40)29(38-34(42)45-37(7,8)9)25-30(39)31(33(41)44-36(4,5)6)46(26-19-13-10-14-20-26,27-21-15-11-16-22-27)28-23-17-12-18-24-28/h10-24,29H,25H2,1-9H3,(H,38,42)/t29-/m0/s1.
What are the key properties of ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate?
ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate has a molecular weight of 647.75 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate is sourced from PubChem (CID 10556183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).