(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C15H19NO7 — CID 166485666

IUPAC(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1cc(CO)ccc1OC1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C15H19NO7/c1-8(18)16-11-4-9(7-17)2-3-12(11)22-14-6-10(19)5-13(23-14)15(20)21/h2-4,10,13-14,17,19H,5-7H2,1H3,(H,16,18)(H,20,21)/t10-,13-,14?/m0/s1
InChIKeyUQGSYRNWKMCEBG-ARNFLCCRSA-N
MW325.32 g/mol
LogP0.47
Rot. Bonds5

About (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166485666) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID166485666
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1cc(CO)ccc1OC1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C15H19NO7/c1-8(18)16-11-4-9(7-17)2-3-12(11)22-14-6-10(19)5-13(23-14)15(20)21/h2-4,10,13-14,17,19H,5-7H2,1H3,(H,16,18)(H,20,21)/t10-,13-,14?/m0/s1
InChIKeyUQGSYRNWKMCEBG-ARNFLCCRSA-N
XLogP0.47
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 168967525
4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
CID 164587803
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
CID 145317547
CID 145317547
(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 144831446
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
N-[2-ethoxy-5-(hydroxymethyl)phenyl]acetamide
CID 82470650
6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003258
4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
CID 178003257
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166485666) is (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)Nc1cc(CO)ccc1OC1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is UQGSYRNWKMCEBG-ARNFLCCRSA-N. The full InChI is InChI=1S/C15H19NO7/c1-8(18)16-11-4-9(7-17)2-3-12(11)22-14-6-10(19)5-13(23-14)15(20)21/h2-4,10,13-14,17,19H,5-7H2,1H3,(H,16,18)(H,20,21)/t10-,13-,14?/m0/s1.
What are the key properties of (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166485666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).