methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate

C19H22N2O9S — CID 102066582

IUPACmethyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOCOc1ccc([C@H](O)[C@H](C(=O)OC)N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O9S/c1-20(31(26,27)16-10-6-14(7-11-16)21(24)25)17(19(23)29-3)18(22)13-4-8-15(9-5-13)30-12-28-2/h4-11,17-18,22H,12H2,1-3H3/t17-,18+/m1/s1
InChIKeySKJZPHTZVOMTIJ-MSOLQXFVSA-N
MW454.46 g/mol
LogP1.47
Rot. Bonds10

About methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate

methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 102066582) has the molecular formula C19H22N2O9S and a molecular weight of 454.46 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID102066582
Molecular FormulaC19H22N2O9S
Molecular Weight454.46 g/mol
Exact Mass454.10
IUPAC Namemethyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOCOc1ccc([C@H](O)[C@H](C(=O)OC)N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O9S/c1-20(31(26,27)16-10-6-14(7-11-16)21(24)25)17(19(23)29-3)18(22)13-4-8-15(9-5-13)30-12-28-2/h4-11,17-18,22H,12H2,1-3H3/t17-,18+/m1/s1
InChIKeySKJZPHTZVOMTIJ-MSOLQXFVSA-N
XLogP1.47
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate (CID 102066582) is methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate is COCOc1ccc([C@H](O)[C@H](C(=O)OC)N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is SKJZPHTZVOMTIJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H22N2O9S/c1-20(31(26,27)16-10-6-14(7-11-16)21(24)25)17(19(23)29-3)18(22)13-4-8-15(9-5-13)30-12-28-2/h4-11,17-18,22H,12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate?
methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 454.46 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 102066582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).