prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate

C24H38N2O7SSi — CID 57003946

IUPACprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=C(C)CNS(=O)(=O)c1cccc(O)c1O
InChIInChI=1S/C24H38N2O7SSi/c1-8-12-32-23(29)26-16-19(33-35(6,7)24(3,4)5)14-18(26)13-17(2)15-25-34(30,31)21-11-9-10-20(27)22(21)28/h8-11,13,18-19,25,27-28H,1,12,14-16H2,2-7H3/t18-,19-/m1/s1
InChIKeyZQTCAUVRSGVZED-RTBURBONSA-N
MW526.73 g/mol
LogP4.11
Rot. Bonds9

About prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 57003946) has the molecular formula C24H38N2O7SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID57003946
Molecular FormulaC24H38N2O7SSi
Molecular Weight526.73 g/mol
Exact Mass526.22
IUPAC Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=C(C)CNS(=O)(=O)c1cccc(O)c1O
InChIInChI=1S/C24H38N2O7SSi/c1-8-12-32-23(29)26-16-19(33-35(6,7)24(3,4)5)14-18(26)13-17(2)15-25-34(30,31)21-11-9-10-20(27)22(21)28/h8-11,13,18-19,25,27-28H,1,12,14-16H2,2-7H3/t18-,19-/m1/s1
InChIKeyZQTCAUVRSGVZED-RTBURBONSA-N
XLogP4.11
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate (CID 57003946) is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=C(C)CNS(=O)(=O)c1cccc(O)c1O.
What is the InChIKey of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ZQTCAUVRSGVZED-RTBURBONSA-N. The full InChI is InChI=1S/C24H38N2O7SSi/c1-8-12-32-23(29)26-16-19(33-35(6,7)24(3,4)5)14-18(26)13-17(2)15-25-34(30,31)21-11-9-10-20(27)22(21)28/h8-11,13,18-19,25,27-28H,1,12,14-16H2,2-7H3/t18-,19-/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 526.73 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57003946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).