(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H26N2O9 — CID 171379143

IUPAC(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C17H26N2O9/c1-3-10(8(6-20)4-9-5-18-7-19(9)2)16(26)28-17-13(23)11(21)12(22)14(27-17)15(24)25/h5,7-8,10-14,17,20-23H,3-4,6H2,1-2H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,17-/m0/s1
InChIKeyZWOSEFYUUBYAPE-LUEBPFCDSA-N
MW402.40 g/mol
LogP-1.97
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171379143) has the molecular formula C17H26N2O9 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171379143
Molecular FormulaC17H26N2O9
Molecular Weight402.40 g/mol
Exact Mass402.16
IUPAC Name(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C17H26N2O9/c1-3-10(8(6-20)4-9-5-18-7-19(9)2)16(26)28-17-13(23)11(21)12(22)14(27-17)15(24)25/h5,7-8,10-14,17,20-23H,3-4,6H2,1-2H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,17-/m0/s1
InChIKeyZWOSEFYUUBYAPE-LUEBPFCDSA-N
XLogP-1.97
TPSA171.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

CID 131864768
CID 131864768
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
CID 162640869
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
CID 131836225
tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
CID 170650396
1-(3-methylimidazol-4-yl)butan-2-amine
CID 55254956
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate
CID 174297259
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
1-methyl-5-[(2S)-2-methylbutyl]imidazole
CID 89173757

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171379143) is (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](CO)Cc1cncn1C.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZWOSEFYUUBYAPE-LUEBPFCDSA-N. The full InChI is InChI=1S/C17H26N2O9/c1-3-10(8(6-20)4-9-5-18-7-19(9)2)16(26)28-17-13(23)11(21)12(22)14(27-17)15(24)25/h5,7-8,10-14,17,20-23H,3-4,6H2,1-2H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,17-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171379143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).