4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid

C19H27NO7 — CID 171804662

IUPAC4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
SMILESCCC(=O)OCc1ccc(NC(C)C)c(OC2CC(O)CC(C(=O)O)O2)c1
InChIInChI=1S/C19H27NO7/c1-4-17(22)25-10-12-5-6-14(20-11(2)3)15(7-12)26-18-9-13(21)8-16(27-18)19(23)24/h5-7,11,13,16,18,20-21H,4,8-10H2,1-3H3,(H,23,24)
InChIKeyOAEPZUUNWUZTEB-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.29
Rot. Bonds8

About 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid

4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid (PubChem CID 171804662) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
PubChem CID171804662
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
SMILESCCC(=O)OCc1ccc(NC(C)C)c(OC2CC(O)CC(C(=O)O)O2)c1
InChIInChI=1S/C19H27NO7/c1-4-17(22)25-10-12-5-6-14(20-11(2)3)15(7-12)26-18-9-13(21)8-16(27-18)19(23)24/h5-7,11,13,16,18,20-21H,4,8-10H2,1-3H3,(H,23,24)
InChIKeyOAEPZUUNWUZTEB-UHFFFAOYSA-N
XLogP2.29
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
CID 171804388
CID 145317547
CID 145317547
4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
CID 178048726
[3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid
CID 178048345
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
(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
6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178093637
6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145415855
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid (CID 171804662) is 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid is CCC(=O)OCc1ccc(NC(C)C)c(OC2CC(O)CC(C(=O)O)O2)c1.
What is the InChIKey of 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
The InChIKey is OAEPZUUNWUZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-4-17(22)25-10-12-5-6-14(20-11(2)3)15(7-12)26-18-9-13(21)8-16(27-18)19(23)24/h5-7,11,13,16,18,20-21H,4,8-10H2,1-3H3,(H,23,24).
What are the key properties of 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171804662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).