4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid

C8H12N2O2S — CID 66098936

IUPAC4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(CN)(CC(=O)O)c1nccs1
InChIInChI=1S/C8H12N2O2S/c1-8(5-9,4-6(11)12)7-10-2-3-13-7/h2-3H,4-5,9H2,1H3,(H,11,12)
InChIKeyYPWCUKWCTKBSKG-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.83
Rot. Bonds4

About 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid

4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 66098936) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid
PubChem CID66098936
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(CN)(CC(=O)O)c1nccs1
InChIInChI=1S/C8H12N2O2S/c1-8(5-9,4-6(11)12)7-10-2-3-13-7/h2-3H,4-5,9H2,1H3,(H,11,12)
InChIKeyYPWCUKWCTKBSKG-UHFFFAOYSA-N
XLogP0.83
TPSA76.21 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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid (CID 66098936) is 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid is CC(CN)(CC(=O)O)c1nccs1.
What is the InChIKey of 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is YPWCUKWCTKBSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(5-9,4-6(11)12)7-10-2-3-13-7/h2-3H,4-5,9H2,1H3,(H,11,12).
What are the key properties of 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid?
4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 200.26 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 66098936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).