3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid

C8H12N2O2S — CID 64699814

IUPAC3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid
SMILESCC(C)(CC(=O)O)Nc1nccs1
InChIInChI=1S/C8H12N2O2S/c1-8(2,5-6(11)12)10-7-9-3-4-13-7/h3-4H,5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNTOJZWAIVWUAND-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.81
Rot. Bonds4

About 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid

3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid (PubChem CID 64699814) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid
PubChem CID64699814
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid
SMILESCC(C)(CC(=O)O)Nc1nccs1
InChIInChI=1S/C8H12N2O2S/c1-8(2,5-6(11)12)10-7-9-3-4-13-7/h3-4H,5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNTOJZWAIVWUAND-UHFFFAOYSA-N
XLogP1.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(1,3-thiazol-2-ylamino)propanoic acid
CID 61266713
N-(3-methylpentan-3-yl)-1,3-thiazol-2-amine
CID 106329523
2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 115428250
5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid
CID 113496869
2-bromo-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 818142
1-(1-amino-2-methylpropan-2-yl)-3-(1,3-thiazol-2-yl)urea
CID 82508901
4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid
CID 66098936
3-methyl-3-[(2-methylpyrimidin-4-yl)amino]butanoic acid
CID 64701760
2-ethyl-2-(1,3-thiazol-2-ylamino)propane-1,3-diol
CID 107866128
N,2,2-trimethyl-3-(1,3-thiazol-2-ylamino)propanamide
CID 106278316
N-(1,3-thiazol-2-yl)prop-2-ynamide
CID 45121776
2-[[2-methyl-1-(1,3-thiazol-2-yl)propan-2-yl]amino]acetic acid;propane
CID 144892398

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid (CID 64699814) is 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid is CC(C)(CC(=O)O)Nc1nccs1.
What is the InChIKey of 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid?
The InChIKey is NTOJZWAIVWUAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(2,5-6(11)12)10-7-9-3-4-13-7/h3-4H,5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid?
3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,3-thiazol-2-ylamino)butanoic acid is sourced from PubChem (CID 64699814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).