methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate

C26H43NO7Si — CID 11813212

IUPACmethyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CO1
InChIInChI=1S/C26H43NO7Si/c1-24(2,3)33-23(29)27(17-19-14-12-11-13-15-19)20-16-26(31-8,22(28)30-7)32-18-21(20)34-35(9,10)25(4,5)6/h11-15,20-21H,16-18H2,1-10H3/t20-,21-,26-/m1/s1
InChIKeyQIPTYLZIOVFTNQ-IPVFLDMMSA-N
MW509.72 g/mol
LogP5.12
Rot. Bonds7

About methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate

methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate (PubChem CID 11813212) has the molecular formula C26H43NO7Si and a molecular weight of 509.72 g/mol. Its IUPAC name is methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate
PubChem CID11813212
Molecular FormulaC26H43NO7Si
Molecular Weight509.72 g/mol
Exact Mass509.28
IUPAC Namemethyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CO1
InChIInChI=1S/C26H43NO7Si/c1-24(2,3)33-23(29)27(17-19-14-12-11-13-15-19)20-16-26(31-8,22(28)30-7)32-18-21(20)34-35(9,10)25(4,5)6/h11-15,20-21H,16-18H2,1-10H3/t20-,21-,26-/m1/s1
InChIKeyQIPTYLZIOVFTNQ-IPVFLDMMSA-N
XLogP5.12
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-[(3S,4S)-4-methoxypiperidin-3-yl]carbamate
CID 67080607
tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
CID 139793833
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 125180442
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
CID 90406341
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
methyl (2S,4S,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 134973425

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate (CID 11813212) is methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate is COC(=O)[C@@]1(OC)C[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CO1.
What is the InChIKey of methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate?
The InChIKey is QIPTYLZIOVFTNQ-IPVFLDMMSA-N. The full InChI is InChI=1S/C26H43NO7Si/c1-24(2,3)33-23(29)27(17-19-14-12-11-13-15-19)20-16-26(31-8,22(28)30-7)32-18-21(20)34-35(9,10)25(4,5)6/h11-15,20-21H,16-18H2,1-10H3/t20-,21-,26-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate?
methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 11813212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).