(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid

C19H18O6 — CID 5496627

IUPAC(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyASEJDWRSZYAIOT-GJZGRUSLSA-N
MW342.35 g/mol
LogP2.60
Rot. Bonds7

About (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid

(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid (PubChem CID 5496627) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
PubChem CID5496627
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyASEJDWRSZYAIOT-GJZGRUSLSA-N
XLogP2.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid?
The IUPAC name of (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid (CID 5496627) is (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid.
What is the SMILES notation for (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid?
The canonical SMILES for (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid is O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid?
The InChIKey is ASEJDWRSZYAIOT-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid?
(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid has a molecular weight of 342.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid is sourced from PubChem (CID 5496627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).