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

C12H19N3O3S — CID 55122855

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)Nc1nc(C)c(C)s1)C(C)CC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-5-15(7(2)6-10(16)17)12(18)14-11-13-8(3)9(4)19-11/h7H,5-6H2,1-4H3,(H,16,17)(H,13,14,18)
InChIKeyZJXNSJVGSCQPMT-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.48
Rot. Bonds5

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

3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid (PubChem CID 55122855) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid
PubChem CID55122855
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)Nc1nc(C)c(C)s1)C(C)CC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-5-15(7(2)6-10(16)17)12(18)14-11-13-8(3)9(4)19-11/h7H,5-6H2,1-4H3,(H,16,17)(H,13,14,18)
InChIKeyZJXNSJVGSCQPMT-UHFFFAOYSA-N
XLogP2.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.48
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-ethylamino]butanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid (CID 55122855) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid is CCN(C(=O)Nc1nc(C)c(C)s1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid?
The InChIKey is ZJXNSJVGSCQPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-5-15(7(2)6-10(16)17)12(18)14-11-13-8(3)9(4)19-11/h7H,5-6H2,1-4H3,(H,16,17)(H,13,14,18).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.48, 5 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-ethylamino]butanoic acid is sourced from PubChem (CID 55122855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).