(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid

C12H22N4O2S — CID 106443914

IUPAC(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
SMILESCC(C)Cn1ncnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C12H22N4O2S/c1-8(2)5-16-9(14-7-15-16)6-19-12(3,4)10(13)11(17)18/h7-8,10H,5-6,13H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyTWPKGZWZLQWYAF-JTQLQIEISA-N
MW286.40 g/mol
LogP1.36
Rot. Bonds7

About (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid

(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid (PubChem CID 106443914) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
PubChem CID106443914
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
SMILESCC(C)Cn1ncnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C12H22N4O2S/c1-8(2)5-16-9(14-7-15-16)6-19-12(3,4)10(13)11(17)18/h7-8,10H,5-6,13H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyTWPKGZWZLQWYAF-JTQLQIEISA-N
XLogP1.36
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
CID 107774388
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443279
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321
2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol
CID 66102924
2-[tert-butyl-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]amino]acetic acid
CID 79268331
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 106443025
2-(aminomethyl)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentanoic acid
CID 106488037
1-amino-2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66038636
3-(dimethylamino)-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 79052168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid (CID 106443914) is (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid is CC(C)Cn1ncnc1CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid?
The InChIKey is TWPKGZWZLQWYAF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-8(2)5-16-9(14-7-15-16)6-19-12(3,4)10(13)11(17)18/h7-8,10H,5-6,13H2,1-4H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid?
(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid has a molecular weight of 286.40 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 106443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).