methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate

C20H33NO6Si — CID 57241135

IUPACmethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate
SMILESCOC(=O)[C@@H](CN(O)C(=O)OCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33NO6Si/c1-15(27-28(6,7)20(2,3)4)17(18(22)25-5)13-21(24)19(23)26-14-16-11-9-8-10-12-16/h8-12,15,17,24H,13-14H2,1-7H3/t15-,17+/m1/s1
InChIKeyQNLKTLWUXDTGNP-WBVHZDCISA-N
MW411.57 g/mol
LogP4.21
Rot. Bonds8

About methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate (PubChem CID 57241135) has the molecular formula C20H33NO6Si and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate
PubChem CID57241135
Molecular FormulaC20H33NO6Si
Molecular Weight411.57 g/mol
Exact Mass411.21
IUPAC Namemethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate
SMILESCOC(=O)[C@@H](CN(O)C(=O)OCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33NO6Si/c1-15(27-28(6,7)20(2,3)4)17(18(22)25-5)13-21(24)19(23)26-14-16-11-9-8-10-12-16/h8-12,15,17,24H,13-14H2,1-7H3/t15-,17+/m1/s1
InChIKeyQNLKTLWUXDTGNP-WBVHZDCISA-N
XLogP4.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate?
The IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate (CID 57241135) is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate?
The canonical SMILES for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate is COC(=O)[C@@H](CN(O)C(=O)OCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate?
The InChIKey is QNLKTLWUXDTGNP-WBVHZDCISA-N. The full InChI is InChI=1S/C20H33NO6Si/c1-15(27-28(6,7)20(2,3)4)17(18(22)25-5)13-21(24)19(23)26-14-16-11-9-8-10-12-16/h8-12,15,17,24H,13-14H2,1-7H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate?
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate has a molecular weight of 411.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[hydroxy(phenylmethoxycarbonyl)amino]methyl]butanoate is sourced from PubChem (CID 57241135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).