tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate

C31H64NO7PSi — CID 176905008

IUPACtert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H]1COP(=O)(OC)O[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H64NO7PSi/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-36-40(34,35-8)39-28(26)27(32-29(33)38-30(2,3)4)25-37-41(9,10)31(5,6)7/h26-28H,11-25H2,1-10H3,(H,32,33)/t26-,27+,28+,40?/m1/s1
InChIKeyXIVJLBJGALUFNT-QMSVEJNLSA-N
MW621.91 g/mol
LogP9.78
Rot. Bonds19

About tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate (PubChem CID 176905008) has the molecular formula C31H64NO7PSi and a molecular weight of 621.91 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate
PubChem CID176905008
Molecular FormulaC31H64NO7PSi
Molecular Weight621.91 g/mol
Exact Mass621.42
IUPAC Nametert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H]1COP(=O)(OC)O[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H64NO7PSi/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-36-40(34,35-8)39-28(26)27(32-29(33)38-30(2,3)4)25-37-41(9,10)31(5,6)7/h26-28H,11-25H2,1-10H3,(H,32,33)/t26-,27+,28+,40?/m1/s1
InChIKeyXIVJLBJGALUFNT-QMSVEJNLSA-N
XLogP9.78
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.91
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate
CID 176905010
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 11752411
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
tert-butyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooctadecan-2-yl]carbamate
CID 101386007
tert-butyl N-[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methoxypentan-2-yl]carbamate
CID 164575135
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate
CID 51032558
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypent-3-en-2-yl]carbamate
CID 23239903
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
(Z,2R)-N-[(2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(1S,2R)-2-decylcyclopropyl]decan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-10-[(1S,2R)-2-decylcyclopropyl]dec-5-enamide
CID 11205448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate (CID 176905008) is tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate is CCCCCCCCCCCCCC[C@@H]1COP(=O)(OC)O[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate?
The InChIKey is XIVJLBJGALUFNT-QMSVEJNLSA-N. The full InChI is InChI=1S/C31H64NO7PSi/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-36-40(34,35-8)39-28(26)27(32-29(33)38-30(2,3)4)25-37-41(9,10)31(5,6)7/h26-28H,11-25H2,1-10H3,(H,32,33)/t26-,27+,28+,40?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate has a molecular weight of 621.91 g/mol, XLogP of 9.78, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2-methoxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphosphinan-4-yl]ethyl]carbamate is sourced from PubChem (CID 176905008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).