(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C15H20N2O10 — CID 174778648

IUPAC(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESN[C@@H]1[C@@H](O)CC(Oc2ccc([N+](=O)[O-])cc2)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C15H20N2O10/c16-11-9(19)5-15(14(22)23,27-13(11)12(21)10(20)6-18)26-8-3-1-7(2-4-8)17(24)25/h1-4,9-13,18-21H,5-6,16H2,(H,22,23)/t9-,10?,11+,12?,13+,15?/m0/s1
InChIKeyMNFUIXMCMLCNBW-DOSZEEPNSA-N
MW388.33 g/mol
LogP-2.05
Rot. Bonds7

About (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 174778648) has the molecular formula C15H20N2O10 and a molecular weight of 388.33 g/mol. Its IUPAC name is (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID174778648
Molecular FormulaC15H20N2O10
Molecular Weight388.33 g/mol
Exact Mass388.11
IUPAC Name(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESN[C@@H]1[C@@H](O)CC(Oc2ccc([N+](=O)[O-])cc2)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C15H20N2O10/c16-11-9(19)5-15(14(22)23,27-13(11)12(21)10(20)6-18)26-8-3-1-7(2-4-8)17(24)25/h1-4,9-13,18-21H,5-6,16H2,(H,22,23)/t9-,10?,11+,12?,13+,15?/m0/s1
InChIKeyMNFUIXMCMLCNBW-DOSZEEPNSA-N
XLogP-2.05
TPSA205.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
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'}

Analyze (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 174778648) is (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is N[C@@H]1[C@@H](O)CC(Oc2ccc([N+](=O)[O-])cc2)(C(=O)O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is MNFUIXMCMLCNBW-DOSZEEPNSA-N. The full InChI is InChI=1S/C15H20N2O10/c16-11-9(19)5-15(14(22)23,27-13(11)12(21)10(20)6-18)26-8-3-1-7(2-4-8)17(24)25/h1-4,9-13,18-21H,5-6,16H2,(H,22,23)/t9-,10?,11+,12?,13+,15?/m0/s1.
What are the key properties of (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 388.33 g/mol, XLogP of -2.05, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 174778648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).