(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate

C13H21N2O12S2-3 — CID 59011082

IUPAC(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate
SMILESO=C([O-])C1C[C@H](O)CN(C[C@H]2C(COS(=O)(=O)[O-])OCC(NS(=O)(=O)[O-])[C@H]2O)C1
InChIInChI=1S/C13H24N2O12S2/c16-8-1-7(13(18)19)2-15(3-8)4-9-11(6-27-29(23,24)25)26-5-10(12(9)17)14-28(20,21)22/h7-12,14,16-17H,1-6H2,(H,18,19)(H,20,21,22)(H,23,24,25)/p-3/t7?,8-,9-,10?,11?,12-/m0/s1
InChIKeyJDPAYMAOQZKJNC-GARLHZPDSA-K
MW461.45 g/mol
LogP-5.31
Rot. Bonds8

About (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate

(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate (PubChem CID 59011082) has the molecular formula C13H21N2O12S2-3 and a molecular weight of 461.45 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate
PubChem CID59011082
Molecular FormulaC13H21N2O12S2-3
Molecular Weight461.45 g/mol
Exact Mass461.06
IUPAC Name(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate
SMILESO=C([O-])C1C[C@H](O)CN(C[C@H]2C(COS(=O)(=O)[O-])OCC(NS(=O)(=O)[O-])[C@H]2O)C1
InChIInChI=1S/C13H24N2O12S2/c16-8-1-7(13(18)19)2-15(3-8)4-9-11(6-27-29(23,24)25)26-5-10(12(9)17)14-28(20,21)22/h7-12,14,16-17H,1-6H2,(H,18,19)(H,20,21,22)(H,23,24,25)/p-3/t7?,8-,9-,10?,11?,12-/m0/s1
InChIKeyJDPAYMAOQZKJNC-GARLHZPDSA-K
XLogP-5.31
TPSA228.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 5-5.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate 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 (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate (CID 59011082) is (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate is O=C([O-])C1C[C@H](O)CN(C[C@H]2C(COS(=O)(=O)[O-])OCC(NS(=O)(=O)[O-])[C@H]2O)C1.
What is the InChIKey of (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate?
The InChIKey is JDPAYMAOQZKJNC-GARLHZPDSA-K. The full InChI is InChI=1S/C13H24N2O12S2/c16-8-1-7(13(18)19)2-15(3-8)4-9-11(6-27-29(23,24)25)26-5-10(12(9)17)14-28(20,21)22/h7-12,14,16-17H,1-6H2,(H,18,19)(H,20,21,22)(H,23,24,25)/p-3/t7?,8-,9-,10?,11?,12-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate?
(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate has a molecular weight of 461.45 g/mol, XLogP of -5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 59011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).