[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate

C17H26N4O7 — CID 155606170

IUPAC[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)O[C@H]1C(n2ccnc2[N+](=O)[O-])OC(CN)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C17H26N4O7/c1-9(2)14(22)27-12-11(28-15(23)17(3,4)5)10(8-18)26-13(12)20-7-6-19-16(20)21(24)25/h6-7,9-13H,8,18H2,1-5H3/t10?,11-,12+,13?/m0/s1
InChIKeySMKXTVCPISHUCX-CMOBGSAGSA-N
MW398.42 g/mol
LogP1.17
Rot. Bonds6

About [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate

[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 155606170) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID155606170
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)O[C@H]1C(n2ccnc2[N+](=O)[O-])OC(CN)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C17H26N4O7/c1-9(2)14(22)27-12-11(28-15(23)17(3,4)5)10(8-18)26-13(12)20-7-6-19-16(20)21(24)25/h6-7,9-13H,8,18H2,1-5H3/t10?,11-,12+,13?/m0/s1
InChIKeySMKXTVCPISHUCX-CMOBGSAGSA-N
XLogP1.17
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate (CID 155606170) is [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)C(=O)O[C@H]1C(n2ccnc2[N+](=O)[O-])OC(CN)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SMKXTVCPISHUCX-CMOBGSAGSA-N. The full InChI is InChI=1S/C17H26N4O7/c1-9(2)14(22)27-12-11(28-15(23)17(3,4)5)10(8-18)26-13(12)20-7-6-19-16(20)21(24)25/h6-7,9-13H,8,18H2,1-5H3/t10?,11-,12+,13?/m0/s1.
What are the key properties of [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate?
[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 398.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155606170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).