3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C11H17N3O3S — CID 55007133

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(NC(=O)N(C)CC(C)C(=O)O)sc1C
InChIInChI=1S/C11H17N3O3S/c1-6(9(15)16)5-14(4)11(17)13-10-12-7(2)8(3)18-10/h6H,5H2,1-4H3,(H,15,16)(H,12,13,17)
InChIKeyPAHCAYRVCIQEPO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.94
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007133) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID55007133
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(NC(=O)N(C)CC(C)C(=O)O)sc1C
InChIInChI=1S/C11H17N3O3S/c1-6(9(15)16)5-14(4)11(17)13-10-12-7(2)8(3)18-10/h6H,5H2,1-4H3,(H,15,16)(H,12,13,17)
InChIKeyPAHCAYRVCIQEPO-UHFFFAOYSA-N
XLogP1.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 55007133) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid is Cc1nc(NC(=O)N(C)CC(C)C(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PAHCAYRVCIQEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(9(15)16)5-14(4)11(17)13-10-12-7(2)8(3)18-10/h6H,5H2,1-4H3,(H,15,16)(H,12,13,17).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).