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

C10H15N3O3S — CID 54962523

IUPAC2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncc(CNC(=O)NC(C)(C)C(=O)O)s1
InChIInChI=1S/C10H15N3O3S/c1-6-11-4-7(17-6)5-12-9(16)13-10(2,3)8(14)15/h4H,5H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyNTECSOZSSLJCFY-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.11
Rot. Bonds4

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

2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (PubChem CID 54962523) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
PubChem CID54962523
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncc(CNC(=O)NC(C)(C)C(=O)O)s1
InChIInChI=1S/C10H15N3O3S/c1-6-11-4-7(17-6)5-12-9(16)13-10(2,3)8(14)15/h4H,5H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyNTECSOZSSLJCFY-UHFFFAOYSA-N
XLogP1.11
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Cobicistat metabolite M2-2
CID 112640743
2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265666
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 79789661
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800825
2-[(5-Methyl-1,3-thiazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104002278
2-[1-(5-Methyl-1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104003225
3,3,3-Trifluoro-2-methyl-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 104215871
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid
CID 105919907
2-[(5-Ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 105920082
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 108041061
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-5-ylmethylamino)propanoic acid
CID 112641452
2-[1,3-Thiazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 113512626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (CID 54962523) is 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is Cc1ncc(CNC(=O)NC(C)(C)C(=O)O)s1.
What is the InChIKey of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is NTECSOZSSLJCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6-11-4-7(17-6)5-12-9(16)13-10(2,3)8(14)15/h4H,5H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54962523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).