(2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid

C17H19NO6 — CID 3081629

IUPAC(2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid
SMILESC=Cn1cc(C[C@@](O)(C(=O)O)[C@]2(O)C[C@@H](O)CO2)c2ccccc21
InChIInChI=1S/C17H19NO6/c1-2-18-9-11(13-5-3-4-6-14(13)18)7-16(22,15(20)21)17(23)8-12(19)10-24-17/h2-6,9,12,19,22-23H,1,7-8,10H2,(H,20,21)/t12-,16-,17+/m1/s1
InChIKeyUXUSIDWAMDGXAF-JLZZUVOBSA-N
MW333.34 g/mol
LogP0.57
Rot. Bonds5

About (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid

(2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid (PubChem CID 3081629) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid
PubChem CID3081629
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid
SMILESC=Cn1cc(C[C@@](O)(C(=O)O)[C@]2(O)C[C@@H](O)CO2)c2ccccc21
InChIInChI=1S/C17H19NO6/c1-2-18-9-11(13-5-3-4-6-14(13)18)7-16(22,15(20)21)17(23)8-12(19)10-24-17/h2-6,9,12,19,22-23H,1,7-8,10H2,(H,20,21)/t12-,16-,17+/m1/s1
InChIKeyUXUSIDWAMDGXAF-JLZZUVOBSA-N
XLogP0.57
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid (CID 3081629) is (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid is C=Cn1cc(C[C@@](O)(C(=O)O)[C@]2(O)C[C@@H](O)CO2)c2ccccc21.
What is the InChIKey of (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid?
The InChIKey is UXUSIDWAMDGXAF-JLZZUVOBSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-18-9-11(13-5-3-4-6-14(13)18)7-16(22,15(20)21)17(23)8-12(19)10-24-17/h2-6,9,12,19,22-23H,1,7-8,10H2,(H,20,21)/t12-,16-,17+/m1/s1.
What are the key properties of (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid?
(2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R)-2,4-dihydroxyoxolan-2-yl]-3-(1-ethenylindol-3-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 3081629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).