methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C22H37NO6Si — CID 11633555

IUPACmethyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C22H37NO6Si/c1-21(2,3)30(7,8)29-19(20(24)26-6)18(17-15-27-22(4,5)28-17)23(25)14-16-12-10-9-11-13-16/h9-13,17-19,25H,14-15H2,1-8H3/t17-,18+,19+/m1/s1
InChIKeyJXSLBZFCBAOJKJ-QYZOEREBSA-N
MW439.63 g/mol
LogP3.96
Rot. Bonds8

About methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 11633555) has the molecular formula C22H37NO6Si and a molecular weight of 439.63 g/mol. Its IUPAC name is methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID11633555
Molecular FormulaC22H37NO6Si
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Namemethyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C22H37NO6Si/c1-21(2,3)30(7,8)29-19(20(24)26-6)18(17-15-27-22(4,5)28-17)23(25)14-16-12-10-9-11-13-16/h9-13,17-19,25H,14-15H2,1-8H3/t17-,18+,19+/m1/s1
InChIKeyJXSLBZFCBAOJKJ-QYZOEREBSA-N
XLogP3.96
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
CID 11316911
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
CID 11738743
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15476753

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 11633555) is methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is JXSLBZFCBAOJKJ-QYZOEREBSA-N. The full InChI is InChI=1S/C22H37NO6Si/c1-21(2,3)30(7,8)29-19(20(24)26-6)18(17-15-27-22(4,5)28-17)23(25)14-16-12-10-9-11-13-16/h9-13,17-19,25H,14-15H2,1-8H3/t17-,18+,19+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 439.63 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 11633555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).