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

C12H19N3O3S — CID 55170723

IUPAC3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncsc1CNC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19N3O3S/c1-7-8(19-6-14-7)5-13-11(18)15-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,16,17)(H2,13,15,18)
InChIKeySZDHVSLZROFEQF-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.75
Rot. Bonds4

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

3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55170723) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID55170723
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncsc1CNC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19N3O3S/c1-7-8(19-6-14-7)5-13-11(18)15-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,16,17)(H2,13,15,18)
InChIKeySZDHVSLZROFEQF-UHFFFAOYSA-N
XLogP1.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (CID 55170723) is 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is Cc1ncsc1CNC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is SZDHVSLZROFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-8(19-6-14-7)5-13-11(18)15-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,16,17)(H2,13,15,18).
What are the key properties of 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55170723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).