2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid

C12H19N3O3S — CID 65265568

IUPAC2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(NC(=O)NCc1cscn1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-11(2,9(16)17)12(3,4)15-10(18)13-5-8-6-19-7-14-8/h6-7H,5H2,1-4H3,(H,16,17)(H2,13,15,18)
InChIKeyZAYSGWAVKGNYQV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.83
Rot. Bonds5

About 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid

2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 65265568) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID65265568
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(NC(=O)NCc1cscn1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-11(2,9(16)17)12(3,4)15-10(18)13-5-8-6-19-7-14-8/h6-7H,5H2,1-4H3,(H,16,17)(H2,13,15,18)
InChIKeyZAYSGWAVKGNYQV-UHFFFAOYSA-N
XLogP1.83
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825574
2,2,3-trimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382833
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
CID 106110193
2,2,3-trimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
CID 65263958
5-(1,3-thiazol-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63824516

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid (CID 65265568) is 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid is CC(C)(NC(=O)NCc1cscn1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is ZAYSGWAVKGNYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-11(2,9(16)17)12(3,4)15-10(18)13-5-8-6-19-7-14-8/h6-7H,5H2,1-4H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 65265568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).