[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate

C21H30N2O7 — CID 163235312

IUPAC[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
SMILESCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1OC1C[C@@H](O)CC(C)O1
InChIInChI=1S/C21H30N2O7/c1-4-19(26)22-8-7-20(27)23-17-10-15(12-28-14(3)24)5-6-18(17)30-21-11-16(25)9-13(2)29-21/h5-6,10,13,16,21,25H,4,7-9,11-12H2,1-3H3,(H,22,26)(H,23,27)/t13?,16-,21?/m0/s1
InChIKeyBFPLPZITRILWSC-ZRKSEFCZSA-N
MW422.48 g/mol
LogP1.87
Rot. Bonds9

About [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate

[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate (PubChem CID 163235312) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
PubChem CID163235312
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
SMILESCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1OC1C[C@@H](O)CC(C)O1
InChIInChI=1S/C21H30N2O7/c1-4-19(26)22-8-7-20(27)23-17-10-15(12-28-14(3)24)5-6-18(17)30-21-11-16(25)9-13(2)29-21/h5-6,10,13,16,21,25H,4,7-9,11-12H2,1-3H3,(H,22,26)(H,23,27)/t13?,16-,21?/m0/s1
InChIKeyBFPLPZITRILWSC-ZRKSEFCZSA-N
XLogP1.87
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
CID 166778102
[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate
CID 167245043
(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 145416654
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
(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-[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-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171065691
(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155043289
(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 177314733
[4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid
CID 171065768
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate?
The IUPAC name of [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate (CID 163235312) is [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate.
What is the SMILES notation for [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate?
The canonical SMILES for [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate is CCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1OC1C[C@@H](O)CC(C)O1.
What is the InChIKey of [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate?
The InChIKey is BFPLPZITRILWSC-ZRKSEFCZSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-4-19(26)22-8-7-20(27)23-17-10-15(12-28-14(3)24)5-6-18(17)30-21-11-16(25)9-13(2)29-21/h5-6,10,13,16,21,25H,4,7-9,11-12H2,1-3H3,(H,22,26)(H,23,27)/t13?,16-,21?/m0/s1.
What are the key properties of [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate?
[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate has a molecular weight of 422.48 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate is sourced from PubChem (CID 163235312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).