(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid

C9H12N2O3S — CID 39315129

IUPAC(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCc1nc(C)c(C(=O)N[C@@H](C)C(=O)O)s1
InChIInChI=1S/C9H12N2O3S/c1-4-7(15-6(3)10-4)8(12)11-5(2)9(13)14/h5H,1-3H3,(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyIUUZKNAYJKZQTA-YFKPBYRVSA-N
MW228.27 g/mol
LogP0.96
Rot. Bonds3

About (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid

(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 39315129) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID39315129
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCc1nc(C)c(C(=O)N[C@@H](C)C(=O)O)s1
InChIInChI=1S/C9H12N2O3S/c1-4-7(15-6(3)10-4)8(12)11-5(2)9(13)14/h5H,1-3H3,(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyIUUZKNAYJKZQTA-YFKPBYRVSA-N
XLogP0.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 39315129) is (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is Cc1nc(C)c(C(=O)N[C@@H](C)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is IUUZKNAYJKZQTA-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-4-7(15-6(3)10-4)8(12)11-5(2)9(13)14/h5H,1-3H3,(H,11,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 39315129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).