3-(1,3-thiazol-5-ylmethylamino)propanoic acid

C7H10N2O2S — CID 62760900

IUPAC3-(1,3-thiazol-5-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1cncs1
InChIInChI=1S/C7H10N2O2S/c10-7(11)1-2-8-3-6-4-9-5-12-6/h4-5,8H,1-3H2,(H,10,11)
InChIKeyLGRFFQCKOFZPPK-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.71
Rot. Bonds5

About 3-(1,3-thiazol-5-ylmethylamino)propanoic acid

3-(1,3-thiazol-5-ylmethylamino)propanoic acid (PubChem CID 62760900) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-(1,3-thiazol-5-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-5-ylmethylamino)propanoic acid
PubChem CID62760900
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name3-(1,3-thiazol-5-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1cncs1
InChIInChI=1S/C7H10N2O2S/c10-7(11)1-2-8-3-6-4-9-5-12-6/h4-5,8H,1-3H2,(H,10,11)
InChIKeyLGRFFQCKOFZPPK-UHFFFAOYSA-N
XLogP0.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.71
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 3-(1,3-thiazol-5-ylmethylamino)propanoic acid?
The IUPAC name of 3-(1,3-thiazol-5-ylmethylamino)propanoic acid (CID 62760900) is 3-(1,3-thiazol-5-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-thiazol-5-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(1,3-thiazol-5-ylmethylamino)propanoic acid is O=C(O)CCNCc1cncs1.
What is the InChIKey of 3-(1,3-thiazol-5-ylmethylamino)propanoic acid?
The InChIKey is LGRFFQCKOFZPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c10-7(11)1-2-8-3-6-4-9-5-12-6/h4-5,8H,1-3H2,(H,10,11).
What are the key properties of 3-(1,3-thiazol-5-ylmethylamino)propanoic acid?
3-(1,3-thiazol-5-ylmethylamino)propanoic acid has a molecular weight of 186.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-5-ylmethylamino)propanoic acid is sourced from PubChem (CID 62760900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).