2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid

C7H8N2O4S — CID 22036021

IUPAC2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid
SMILESNc1ncc(CC(C(=O)O)C(=O)O)s1
InChIInChI=1S/C7H8N2O4S/c8-7-9-2-3(14-7)1-4(5(10)11)6(12)13/h2,4H,1H2,(H2,8,9)(H,10,11)(H,12,13)
InChIKeyRCYDEQJUJCXCJL-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.05
Rot. Bonds4

About 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid

2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid (PubChem CID 22036021) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid
PubChem CID22036021
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid
SMILESNc1ncc(CC(C(=O)O)C(=O)O)s1
InChIInChI=1S/C7H8N2O4S/c8-7-9-2-3(14-7)1-4(5(10)11)6(12)13/h2,4H,1H2,(H2,8,9)(H,10,11)(H,12,13)
InChIKeyRCYDEQJUJCXCJL-UHFFFAOYSA-N
XLogP0.05
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid (CID 22036021) is 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid is Nc1ncc(CC(C(=O)O)C(=O)O)s1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid?
The InChIKey is RCYDEQJUJCXCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c8-7-9-2-3(14-7)1-4(5(10)11)6(12)13/h2,4H,1H2,(H2,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid?
2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid has a molecular weight of 216.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioic acid is sourced from PubChem (CID 22036021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).