methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate

C25H44NO8PSi — CID 102299369

IUPACmethyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)C(O[Si](C)(C)C)P(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C25H44NO8PSi/c1-18(20(21(27)30-8)26-23(28)31-17-19-15-13-12-14-16-19)22(32-36(9,10)11)35(29,33-24(2,3)4)34-25(5,6)7/h12-16,18,20,22H,17H2,1-11H3,(H,26,28)/t18-,20-,22?/m0/s1
InChIKeyVOFQWLWZFLCIFI-LCODYBDSSA-N
MW545.69 g/mol
LogP6.09
Rot. Bonds11

About methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate

methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate (PubChem CID 102299369) has the molecular formula C25H44NO8PSi and a molecular weight of 545.69 g/mol. Its IUPAC name is methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate
PubChem CID102299369
Molecular FormulaC25H44NO8PSi
Molecular Weight545.69 g/mol
Exact Mass545.26
IUPAC Namemethyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)C(O[Si](C)(C)C)P(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C25H44NO8PSi/c1-18(20(21(27)30-8)26-23(28)31-17-19-15-13-12-14-16-19)22(32-36(9,10)11)35(29,33-24(2,3)4)34-25(5,6)7/h12-16,18,20,22H,17H2,1-11H3,(H,26,28)/t18-,20-,22?/m0/s1
InChIKeyVOFQWLWZFLCIFI-LCODYBDSSA-N
XLogP6.09
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 140641773
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 129132241
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate?
The IUPAC name of methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate (CID 102299369) is methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate.
What is the SMILES notation for methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate?
The canonical SMILES for methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)C(O[Si](C)(C)C)P(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate?
The InChIKey is VOFQWLWZFLCIFI-LCODYBDSSA-N. The full InChI is InChI=1S/C25H44NO8PSi/c1-18(20(21(27)30-8)26-23(28)31-17-19-15-13-12-14-16-19)22(32-36(9,10)11)35(29,33-24(2,3)4)34-25(5,6)7/h12-16,18,20,22H,17H2,1-11H3,(H,26,28)/t18-,20-,22?/m0/s1.
What are the key properties of methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate?
methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate has a molecular weight of 545.69 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate is sourced from PubChem (CID 102299369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).