5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid

C12H19N3O3S — CID 113496869

IUPAC5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)Nc1nccs1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)7-8(6-9(16)17)14-10(18)15-11-13-4-5-19-11/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H2,13,14,15,18)
InChIKeyQOWBMADKHXOIFM-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.54
Rot. Bonds5

About 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid

5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid (PubChem CID 113496869) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid
PubChem CID113496869
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)Nc1nccs1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)7-8(6-9(16)17)14-10(18)15-11-13-4-5-19-11/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H2,13,14,15,18)
InChIKeyQOWBMADKHXOIFM-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-(thiatriazol-5-ylcarbamoylamino)hexanoic acid
CID 114913502
1-(1-hydroxypropan-2-yl)-3-(1,3-thiazol-2-yl)urea
CID 47193219
1-(1-aminopropan-2-yl)-3-(1,3-thiazol-2-yl)urea
CID 82506108
2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 115428250
3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid
CID 64699814
1-(1-amino-2-methylpropan-2-yl)-3-(1,3-thiazol-2-yl)urea
CID 82508901
2-bromo-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 818142
(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
CID 7350033
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 51932156
3,5,5-trimethyl-N-(2-methylpropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
CID 4550970
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283
(3R)-3-methyl-N'-(1,3-thiazol-2-yl)pentanediamide
CID 20712410

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid (CID 113496869) is 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid is CC(C)(C)CC(CC(=O)O)NC(=O)Nc1nccs1.
What is the InChIKey of 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid?
The InChIKey is QOWBMADKHXOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)7-8(6-9(16)17)14-10(18)15-11-13-4-5-19-11/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid?
5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 113496869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).