(2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid

C6H6O7 — CID 1427549

IUPAC(2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid
SMILESO=C(O)C[C@]1(C(=O)O)O[C@H]1C(=O)O
InChIInChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1
InChIKeyNEDLLNIZNWRDMG-DZSWIPIPSA-N
MW190.11 g/mol
LogP-1.23
Rot. Bonds4

About (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid

(2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid (PubChem CID 1427549) has the molecular formula C6H6O7 and a molecular weight of 190.11 g/mol. Its IUPAC name is (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid
PubChem CID1427549
Molecular FormulaC6H6O7
Molecular Weight190.11 g/mol
Exact Mass190.01
IUPAC Name(2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid
SMILESO=C(O)C[C@]1(C(=O)O)O[C@H]1C(=O)O
InChIInChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1
InChIKeyNEDLLNIZNWRDMG-DZSWIPIPSA-N
XLogP-1.23
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid?
The IUPAC name of (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid (CID 1427549) is (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid is O=C(O)C[C@]1(C(=O)O)O[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid?
The InChIKey is NEDLLNIZNWRDMG-DZSWIPIPSA-N. The full InChI is InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1.
What are the key properties of (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid?
(2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid has a molecular weight of 190.11 g/mol, XLogP of -1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(carboxymethyl)oxirane-2,3-dicarboxylic acid is sourced from PubChem (CID 1427549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).