(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid

C13H17NO7 — CID 142543305

IUPAC(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
SMILESNc1cc(CO)ccc1O[C@@H]1CC(O)[C@H](O)C(C(=O)O)O1
InChIInChI=1S/C13H17NO7/c14-7-3-6(5-15)1-2-9(7)20-10-4-8(16)11(17)12(21-10)13(18)19/h1-3,8,10-12,15-17H,4-5,14H2,(H,18,19)/t8?,10-,11-,12?/m0/s1
InChIKeyGAUMMLZSVXUTMY-LEIKUXQJSA-N
MW299.28 g/mol
LogP-0.94
Rot. Bonds4

About (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid

(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 142543305) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID142543305
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
SMILESNc1cc(CO)ccc1O[C@@H]1CC(O)[C@H](O)C(C(=O)O)O1
InChIInChI=1S/C13H17NO7/c14-7-3-6(5-15)1-2-9(7)20-10-4-8(16)11(17)12(21-10)13(18)19/h1-3,8,10-12,15-17H,4-5,14H2,(H,18,19)/t8?,10-,11-,12?/m0/s1
InChIKeyGAUMMLZSVXUTMY-LEIKUXQJSA-N
XLogP-0.94
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-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

Related Compounds

CID 176697532
CID 176697532
(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 178085960
(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
CID 155002906
methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 175828851
acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 143086876
[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate
CID 130186746
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 142543305) is (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid is Nc1cc(CO)ccc1O[C@@H]1CC(O)[C@H](O)C(C(=O)O)O1.
What is the InChIKey of (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is GAUMMLZSVXUTMY-LEIKUXQJSA-N. The full InChI is InChI=1S/C13H17NO7/c14-7-3-6(5-15)1-2-9(7)20-10-4-8(16)11(17)12(21-10)13(18)19/h1-3,8,10-12,15-17H,4-5,14H2,(H,18,19)/t8?,10-,11-,12?/m0/s1.
What are the key properties of (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of -0.94, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 142543305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).