(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid

C23H29NO8 — CID 125121343

IUPAC(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
SMILESCNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C)c1ccccc1
InChIInChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19-,20-,21-,23+/m0/s1
InChIKeyDJWNPJFKTPNTAE-IKHCIZMXSA-N
MW447.48 g/mol
LogP1.00
Rot. Bonds9

About (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid

(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid (PubChem CID 125121343) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
PubChem CID125121343
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
SMILESCNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C)c1ccccc1
InChIInChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19-,20-,21-,23+/m0/s1
InChIKeyDJWNPJFKTPNTAE-IKHCIZMXSA-N
XLogP1.00
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
CID 154699558
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
CID 163519328
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid (CID 125121343) is (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid is CNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C)c1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid?
The InChIKey is DJWNPJFKTPNTAE-IKHCIZMXSA-N. The full InChI is InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19-,20-,21-,23+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid has a molecular weight of 447.48 g/mol, XLogP of 1.00, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 125121343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).