methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate

C31H44FN3O9Si — CID 10746818

IUPACmethyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])c(F)c1)NC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44FN3O9Si/c1-30(2,3)43-29(39)34(7)25(26(20-12-14-21(36)15-13-20)44-45(9,10)31(4,5)6)27(37)33-23(28(38)42-8)18-19-11-16-24(35(40)41)22(32)17-19/h11-17,23,25-26,36H,18H2,1-10H3,(H,33,37)/t23-,25-,26-/m0/s1
InChIKeyGOLDUNOONOEUEK-RNXOBYDBSA-N
MW649.79 g/mol
LogP5.64
Rot. Bonds11

About methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate

methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate (PubChem CID 10746818) has the molecular formula C31H44FN3O9Si and a molecular weight of 649.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate
PubChem CID10746818
Molecular FormulaC31H44FN3O9Si
Molecular Weight649.79 g/mol
Exact Mass649.28
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])c(F)c1)NC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44FN3O9Si/c1-30(2,3)43-29(39)34(7)25(26(20-12-14-21(36)15-13-20)44-45(9,10)31(4,5)6)27(37)33-23(28(38)42-8)18-19-11-16-24(35(40)41)22(32)17-19/h11-17,23,25-26,36H,18H2,1-10H3,(H,33,37)/t23-,25-,26-/m0/s1
InChIKeyGOLDUNOONOEUEK-RNXOBYDBSA-N
XLogP5.64
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate (CID 10746818) is methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])c(F)c1)NC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate?
The InChIKey is GOLDUNOONOEUEK-RNXOBYDBSA-N. The full InChI is InChI=1S/C31H44FN3O9Si/c1-30(2,3)43-29(39)34(7)25(26(20-12-14-21(36)15-13-20)44-45(9,10)31(4,5)6)27(37)33-23(28(38)42-8)18-19-11-16-24(35(40)41)22(32)17-19/h11-17,23,25-26,36H,18H2,1-10H3,(H,33,37)/t23-,25-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate?
methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate has a molecular weight of 649.79 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-(3-fluoro-4-nitrophenyl)propanoate is sourced from PubChem (CID 10746818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).