(2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid

C8H9NO4S — CID 22861551

IUPAC(2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid
SMILESO=C(O)C[C@@H](Cc1cscn1)C(=O)O
InChIInChI=1S/C8H9NO4S/c10-7(11)2-5(8(12)13)1-6-3-14-4-9-6/h3-5H,1-2H2,(H,10,11)(H,12,13)/t5-/m1/s1
InChIKeyKDNSBSQIOGUXOF-RXMQYKEDSA-N
MW215.23 g/mol
LogP0.86
Rot. Bonds5

About (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid

(2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid (PubChem CID 22861551) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid
PubChem CID22861551
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name(2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid
SMILESO=C(O)C[C@@H](Cc1cscn1)C(=O)O
InChIInChI=1S/C8H9NO4S/c10-7(11)2-5(8(12)13)1-6-3-14-4-9-6/h3-5H,1-2H2,(H,10,11)(H,12,13)/t5-/m1/s1
InChIKeyKDNSBSQIOGUXOF-RXMQYKEDSA-N
XLogP0.86
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
The IUPAC name of (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid (CID 22861551) is (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid.
What is the SMILES notation for (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
The canonical SMILES for (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid is O=C(O)C[C@@H](Cc1cscn1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
The InChIKey is KDNSBSQIOGUXOF-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-7(11)2-5(8(12)13)1-6-3-14-4-9-6/h3-5H,1-2H2,(H,10,11)(H,12,13)/t5-/m1/s1.
What are the key properties of (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
(2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid has a molecular weight of 215.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-thiazol-4-ylmethyl)butanedioic acid is sourced from PubChem (CID 22861551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).