methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate

C23H38N2O8Si — CID 10300524

IUPACmethyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate
SMILESCOC(=O)[C@@H](OCc1cccc([N+](=O)[O-])c1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O8Si/c1-22(2,3)33-21(27)24-18(15-32-34(8,9)23(4,5)6)19(20(26)30-7)31-14-16-11-10-12-17(13-16)25(28)29/h10-13,18-19H,14-15H2,1-9H3,(H,24,27)/t18-,19+/m1/s1
InChIKeyRHANOPUHSHQLGY-MOPGFXCFSA-N
MW498.65 g/mol
LogP4.57
Rot. Bonds10

About methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate

methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate (PubChem CID 10300524) has the molecular formula C23H38N2O8Si and a molecular weight of 498.65 g/mol. Its IUPAC name is methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate
PubChem CID10300524
Molecular FormulaC23H38N2O8Si
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Namemethyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate
SMILESCOC(=O)[C@@H](OCc1cccc([N+](=O)[O-])c1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O8Si/c1-22(2,3)33-21(27)24-18(15-32-34(8,9)23(4,5)6)19(20(26)30-7)31-14-16-11-10-12-17(13-16)25(28)29/h10-13,18-19H,14-15H2,1-9H3,(H,24,27)/t18-,19+/m1/s1
InChIKeyRHANOPUHSHQLGY-MOPGFXCFSA-N
XLogP4.57
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate
CID 86609359
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 126340721
5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid
CID 19691482
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate?
The IUPAC name of methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate (CID 10300524) is methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate?
The canonical SMILES for methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate is COC(=O)[C@@H](OCc1cccc([N+](=O)[O-])c1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate?
The InChIKey is RHANOPUHSHQLGY-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H38N2O8Si/c1-22(2,3)33-21(27)24-18(15-32-34(8,9)23(4,5)6)19(20(26)30-7)31-14-16-11-10-12-17(13-16)25(28)29/h10-13,18-19H,14-15H2,1-9H3,(H,24,27)/t18-,19+/m1/s1.
What are the key properties of methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate?
methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate has a molecular weight of 498.65 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate is sourced from PubChem (CID 10300524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).