(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid

C15H22N2O6 — CID 178085960

IUPAC(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
SMILESCNCc1ccc(OC2CC(O)[C@H](O)C(C(=O)O)O2)c(NC)c1
InChIInChI=1S/C15H22N2O6/c1-16-7-8-3-4-11(9(5-8)17-2)22-12-6-10(18)13(19)14(23-12)15(20)21/h3-5,10,12-14,16-19H,6-7H2,1-2H3,(H,20,21)/t10?,12?,13-,14?/m0/s1
InChIKeyVBQWUZCKCFRCRJ-CVVHMSQRSA-N
MW326.35 g/mol
LogP-0.25
Rot. Bonds6

About (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid

(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 178085960) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID178085960
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
SMILESCNCc1ccc(OC2CC(O)[C@H](O)C(C(=O)O)O2)c(NC)c1
InChIInChI=1S/C15H22N2O6/c1-16-7-8-3-4-11(9(5-8)17-2)22-12-6-10(18)13(19)14(23-12)15(20)21/h3-5,10,12-14,16-19H,6-7H2,1-2H3,(H,20,21)/t10?,12?,13-,14?/m0/s1
InChIKeyVBQWUZCKCFRCRJ-CVVHMSQRSA-N
XLogP-0.25
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
CID 155002906
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 144921601
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate
CID 166906862
(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 166778062
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
2-[4-ethyl-2-(methylamino)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145396390
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid (CID 178085960) is (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid is CNCc1ccc(OC2CC(O)[C@H](O)C(C(=O)O)O2)c(NC)c1.
What is the InChIKey of (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is VBQWUZCKCFRCRJ-CVVHMSQRSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-16-7-8-3-4-11(9(5-8)17-2)22-12-6-10(18)13(19)14(23-12)15(20)21/h3-5,10,12-14,16-19H,6-7H2,1-2H3,(H,20,21)/t10?,12?,13-,14?/m0/s1.
What are the key properties of (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid?
(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of -0.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 178085960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).