methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate

C17H19N3O5S2 — CID 141491400

IUPACmethyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate
SMILESCOC(=O)N(C[C@@H](C)SSc1ccc([N+](=O)[O-])nc1)c1ccc(CO)cc1
InChIInChI=1S/C17H19N3O5S2/c1-12(26-27-15-7-8-16(18-9-15)20(23)24)10-19(17(22)25-2)14-5-3-13(11-21)4-6-14/h3-9,12,21H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyXRQPQPJNQYMEJR-GFCCVEGCSA-N
MW409.49 g/mol
LogP3.88
Rot. Bonds8

About methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate

methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate (PubChem CID 141491400) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate
PubChem CID141491400
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Namemethyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate
SMILESCOC(=O)N(C[C@@H](C)SSc1ccc([N+](=O)[O-])nc1)c1ccc(CO)cc1
InChIInChI=1S/C17H19N3O5S2/c1-12(26-27-15-7-8-16(18-9-15)20(23)24)10-19(17(22)25-2)14-5-3-13(11-21)4-6-14/h3-9,12,21H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyXRQPQPJNQYMEJR-GFCCVEGCSA-N
XLogP3.88
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate?
The IUPAC name of methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate (CID 141491400) is methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate.
What is the SMILES notation for methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate?
The canonical SMILES for methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate is COC(=O)N(C[C@@H](C)SSc1ccc([N+](=O)[O-])nc1)c1ccc(CO)cc1.
What is the InChIKey of methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate?
The InChIKey is XRQPQPJNQYMEJR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-12(26-27-15-7-8-16(18-9-15)20(23)24)10-19(17(22)25-2)14-5-3-13(11-21)4-6-14/h3-9,12,21H,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate?
methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate is sourced from PubChem (CID 141491400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).