(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate

C7H7O7-3 — CID 23615311

IUPAC(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate
SMILESC[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1
InChIKeyHHKPKXCSHMJWCF-WVBDSBKLSA-K
MW203.13 g/mol
LogP-5.01
Rot. Bonds5

About (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate

(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate (PubChem CID 23615311) has the molecular formula C7H7O7-3 and a molecular weight of 203.13 g/mol. Its IUPAC name is (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate
PubChem CID23615311
Molecular FormulaC7H7O7-3
Molecular Weight203.13 g/mol
Exact Mass203.02
IUPAC Name(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate
SMILESC[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1
InChIKeyHHKPKXCSHMJWCF-WVBDSBKLSA-K
XLogP-5.01
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 5-5.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate?
The IUPAC name of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate (CID 23615311) is (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate.
What is the SMILES notation for (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate?
The canonical SMILES for (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate is C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate?
The InChIKey is HHKPKXCSHMJWCF-WVBDSBKLSA-K. The full InChI is InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate?
(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate has a molecular weight of 203.13 g/mol, XLogP of -5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate is sourced from PubChem (CID 23615311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).