6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C29H42N2O9S — CID 170739047

IUPAC6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC=CSCCCCCC(=O)NCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C29H42N2O9S/c1-5-41-14-8-6-7-9-24(33)30-13-12-25(34)31-21-15-19(18-38-28(37)29(2,3)4)10-11-22(21)39-26-17-20(32)16-23(40-26)27(35)36/h5,10-11,15,20,23,26,32H,1,6-9,12-14,16-18H2,2-4H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyHFTKAFRONXMMOW-UHFFFAOYSA-N
MW594.73 g/mol
LogP3.99
Rot. Bonds16

About 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 170739047) has the molecular formula C29H42N2O9S and a molecular weight of 594.73 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID170739047
Molecular FormulaC29H42N2O9S
Molecular Weight594.73 g/mol
Exact Mass594.26
IUPAC Name6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC=CSCCCCCC(=O)NCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C29H42N2O9S/c1-5-41-14-8-6-7-9-24(33)30-13-12-25(34)31-21-15-19(18-38-28(37)29(2,3)4)10-11-22(21)39-26-17-20(32)16-23(40-26)27(35)36/h5,10-11,15,20,23,26,32H,1,6-9,12-14,16-18H2,2-4H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyHFTKAFRONXMMOW-UHFFFAOYSA-N
XLogP3.99
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 145416654
(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-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145098359
(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
[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909401
(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166966480
[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
CID 163235312
6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane
CID 145375025
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
(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
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
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 170739047) is 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is C=CSCCCCCC(=O)NCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is HFTKAFRONXMMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O9S/c1-5-41-14-8-6-7-9-24(33)30-13-12-25(34)31-21-15-19(18-38-28(37)29(2,3)4)10-11-22(21)39-26-17-20(32)16-23(40-26)27(35)36/h5,10-11,15,20,23,26,32H,1,6-9,12-14,16-18H2,2-4H3,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 594.73 g/mol, XLogP of 3.99, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170739047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).