(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane

C23H38N2O10 — CID 142280922

IUPAC(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
SMILESCC.CC.CNCCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H26N2O10.2C2H6/c1-9(22)29-8-10-3-4-12(11(7-10)21-13(23)5-6-20-2)30-19-16(26)14(24)15(25)17(31-19)18(27)28;2*1-2/h3-4,7,14-17,19-20,24-26H,5-6,8H2,1-2H3,(H,21,23)(H,27,28);2*1-2H3/t14-,15-,16+,17-,19+;;/m0../s1
InChIKeyPWFGIHWBXVROCT-MQCGENDVSA-N
MW502.56 g/mol
LogP0.62
Rot. Bonds9

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane (PubChem CID 142280922) has the molecular formula C23H38N2O10 and a molecular weight of 502.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
PubChem CID142280922
Molecular FormulaC23H38N2O10
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
SMILESCC.CC.CNCCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H26N2O10.2C2H6/c1-9(22)29-8-10-3-4-12(11(7-10)21-13(23)5-6-20-2)30-19-16(26)14(24)15(25)17(31-19)18(27)28;2*1-2/h3-4,7,14-17,19-20,24-26H,5-6,8H2,1-2H3,(H,21,23)(H,27,28);2*1-2H3/t14-,15-,16+,17-,19+;;/m0../s1
InChIKeyPWFGIHWBXVROCT-MQCGENDVSA-N
XLogP0.62
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(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,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159315190
(2S,3S,4S,5R,6S)-6-[2-(butanoylamino)-4-[1-(4-methylpenta-1,3-dien-2-ylamino)ethenoxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163935368
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
(3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 164587913
(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158478430
(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122596605
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158960686

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane (CID 142280922) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane is CC.CC.CNCCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
The InChIKey is PWFGIHWBXVROCT-MQCGENDVSA-N. The full InChI is InChI=1S/C19H26N2O10.2C2H6/c1-9(22)29-8-10-3-4-12(11(7-10)21-13(23)5-6-20-2)30-19-16(26)14(24)15(25)17(31-19)18(27)28;2*1-2/h3-4,7,14-17,19-20,24-26H,5-6,8H2,1-2H3,(H,21,23)(H,27,28);2*1-2H3/t14-,15-,16+,17-,19+;;/m0../s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 502.56 g/mol, XLogP of 0.62, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 142280922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).