2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid

C8H12N2O2S — CID 61499825

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNC(C)C(=O)O)s1
InChIInChI=1S/C8H12N2O2S/c1-5(8(11)12)9-3-7-4-10-6(2)13-7/h4-5,9H,3H2,1-2H3,(H,11,12)
InChIKeyNEULGYUKLDDFBU-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.01
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid

2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (PubChem CID 61499825) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
PubChem CID61499825
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNC(C)C(=O)O)s1
InChIInChI=1S/C8H12N2O2S/c1-5(8(11)12)9-3-7-4-10-6(2)13-7/h4-5,9H,3H2,1-2H3,(H,11,12)
InChIKeyNEULGYUKLDDFBU-UHFFFAOYSA-N
XLogP1.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (CID 61499825) is 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is Cc1ncc(CNC(C)C(=O)O)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The InChIKey is NEULGYUKLDDFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5(8(11)12)9-3-7-4-10-6(2)13-7/h4-5,9H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 61499825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).