(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H31FN2O7Si — CID 10623752

IUPAC(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H31FN2O7Si/c1-19(2,3)29-18(26)22-15(17(24)25)16(30-31(7,8)20(4,5)6)12-9-10-13(21)14(11-12)23(27)28/h9-11,15-16H,1-8H3,(H,22,26)(H,24,25)/t15-,16-/m1/s1
InChIKeyUXISEFRFNVFFIK-HZPDHXFCSA-N
MW458.56 g/mol
LogP4.77
Rot. Bonds7

About (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10623752) has the molecular formula C20H31FN2O7Si and a molecular weight of 458.56 g/mol. Its IUPAC name is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10623752
Molecular FormulaC20H31FN2O7Si
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H31FN2O7Si/c1-19(2,3)29-18(26)22-15(17(24)25)16(30-31(7,8)20(4,5)6)12-9-10-13(21)14(11-12)23(27)28/h9-11,15-16H,1-8H3,(H,22,26)(H,24,25)/t15-,16-/m1/s1
InChIKeyUXISEFRFNVFFIK-HZPDHXFCSA-N
XLogP4.77
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630955
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate
CID 11814616
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
CID 167720163
(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 134967477
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68903254
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164874384
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10623752) is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UXISEFRFNVFFIK-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H31FN2O7Si/c1-19(2,3)29-18(26)22-15(17(24)25)16(30-31(7,8)20(4,5)6)12-9-10-13(21)14(11-12)23(27)28/h9-11,15-16H,1-8H3,(H,22,26)(H,24,25)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10623752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).