(1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid

C7H10O7 — CID 6326746

IUPAC(1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3?,5-/m0/s1
InChIKeyOEJZZCGRGVFWHK-PVPKANODSA-N
MW206.15 g/mol
LogP-1.00
Rot. Bonds6

About (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid

(1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid (PubChem CID 6326746) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid
PubChem CID6326746
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name(1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3?,5-/m0/s1
InChIKeyOEJZZCGRGVFWHK-PVPKANODSA-N
XLogP-1.00
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid?
The IUPAC name of (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid (CID 6326746) is (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid?
The canonical SMILES for (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid is O=C(O)CCC(C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid?
The InChIKey is OEJZZCGRGVFWHK-PVPKANODSA-N. The full InChI is InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3?,5-/m0/s1.
What are the key properties of (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid?
(1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid has a molecular weight of 206.15 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-hydroxybutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 6326746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).