2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid

C12H19N3O3S — CID 113308289

IUPAC2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCc1csc(C(C)NC(=O)NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H19N3O3S/c1-7-5-19-9(14-7)8(2)15-11(18)13-6-12(3,4)10(16)17/h5,8H,6H2,1-4H3,(H,16,17)(H2,13,15,18)
InChIKeyFRICDXHYOLIAAD-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.92
Rot. Bonds5

About 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid

2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 113308289) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
PubChem CID113308289
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCc1csc(C(C)NC(=O)NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H19N3O3S/c1-7-5-19-9(14-7)8(2)15-11(18)13-6-12(3,4)10(16)17/h5,8H,6H2,1-4H3,(H,16,17)(H2,13,15,18)
InChIKeyFRICDXHYOLIAAD-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65224255
(2R)-2-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78995805
2-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 114898569
1-(2-tert-butylpyrimidin-5-yl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 95313485
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111119603
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 95269403
3-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 82108654
2,2-dimethyl-4-[1-(4-methyl-1,3-thiazol-2-yl)propylamino]-4-oxobutanoic acid
CID 119133807
N-[4-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoylamino]phenyl]propanamide
CID 95311131
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
CID 63022935
1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 71918300

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid (CID 113308289) is 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid is Cc1csc(C(C)NC(=O)NCC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is FRICDXHYOLIAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-5-19-9(14-7)8(2)15-11(18)13-6-12(3,4)10(16)17/h5,8H,6H2,1-4H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 113308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).