4-(1,3-thiazol-2-ylmethylamino)butanoic acid

C8H12N2O2S — CID 61284057

IUPAC4-(1,3-thiazol-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCc1nccs1
InChIInChI=1S/C8H12N2O2S/c11-8(12)2-1-3-9-6-7-10-4-5-13-7/h4-5,9H,1-3,6H2,(H,11,12)
InChIKeyJZHXAHQNEYBMAA-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.10
Rot. Bonds6

About 4-(1,3-thiazol-2-ylmethylamino)butanoic acid

4-(1,3-thiazol-2-ylmethylamino)butanoic acid (PubChem CID 61284057) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethylamino)butanoic acid
PubChem CID61284057
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-(1,3-thiazol-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCc1nccs1
InChIInChI=1S/C8H12N2O2S/c11-8(12)2-1-3-9-6-7-10-4-5-13-7/h4-5,9H,1-3,6H2,(H,11,12)
InChIKeyJZHXAHQNEYBMAA-UHFFFAOYSA-N
XLogP1.10
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)butanoic acid (CID 61284057) is 4-(1,3-thiazol-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethylamino)butanoic acid is O=C(O)CCCNCc1nccs1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
The InChIKey is JZHXAHQNEYBMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-8(12)2-1-3-9-6-7-10-4-5-13-7/h4-5,9H,1-3,6H2,(H,11,12).
What are the key properties of 4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
4-(1,3-thiazol-2-ylmethylamino)butanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 61284057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).