3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid

C19H30N2O4S2 — CID 162032109

IUPAC3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
SMILESCC(C)C.Cc1cc(C(C(=O)O)C(C)C)sn1.Cc1cc(CC(=O)O)sn1
InChIInChI=1S/C9H13NO2S.C6H7NO2S.C4H10/c1-5(2)8(9(11)12)7-4-6(3)10-13-7;1-4-2-5(10-7-4)3-6(8)9;1-4(2)3/h4-5,8H,1-3H3,(H,11,12);2H,3H2,1H3,(H,8,9);4H,1-3H3
InChIKeyYWDWUOHKQGWMNN-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.02
Rot. Bonds5

About 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid

3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid (PubChem CID 162032109) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
PubChem CID162032109
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC Name3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
SMILESCC(C)C.Cc1cc(C(C(=O)O)C(C)C)sn1.Cc1cc(CC(=O)O)sn1
InChIInChI=1S/C9H13NO2S.C6H7NO2S.C4H10/c1-5(2)8(9(11)12)7-4-6(3)10-13-7;1-4-2-5(10-7-4)3-6(8)9;1-4(2)3/h4-5,8H,1-3H3,(H,11,12);2H,3H2,1H3,(H,8,9);4H,1-3H3
InChIKeyYWDWUOHKQGWMNN-UHFFFAOYSA-N
XLogP5.02
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
CID 126985703
2-(3-Methyl-1,2-thiazol-5-yl)acetic acid;2-(3-methyl-1,2-thiazol-5-yl)acetonitrile;hydrochloride
CID 160103346
2-Iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 163575361
2-(3-Tert-butyl-1,2-thiazol-5-yl)acetic acid
CID 82372987
2-(3-Propan-2-yl-1,2-thiazol-5-yl)acetic acid
CID 82372989
2-[3-(2-Methylpropyl)-1,2-thiazol-5-yl]acetic acid
CID 82372990
2-(3-Cyclopropyl-1,2-thiazol-5-yl)acetic acid
CID 82372992
2-(3-Propan-2-yl-1,2-thiazol-5-yl)propanoic acid
CID 82397722
2-Cyclopropyl-2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 82398842
2-Methyl-2-(3-methyl-1,2-thiazol-5-yl)propanoic acid
CID 82406156
1-(3-Methyl-1,2-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 96627434
2-(3-Methyl-1,2-thiazol-5-yl)butanoic acid
CID 112489027

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
The IUPAC name of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid (CID 162032109) is 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid.
What is the SMILES notation for 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
The canonical SMILES for 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid is CC(C)C.Cc1cc(C(C(=O)O)C(C)C)sn1.Cc1cc(CC(=O)O)sn1.
What is the InChIKey of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
The InChIKey is YWDWUOHKQGWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.C6H7NO2S.C4H10/c1-5(2)8(9(11)12)7-4-6(3)10-13-7;1-4-2-5(10-7-4)3-6(8)9;1-4(2)3/h4-5,8H,1-3H3,(H,11,12);2H,3H2,1H3,(H,8,9);4H,1-3H3.
What are the key properties of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid has a molecular weight of 414.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid is sourced from PubChem (CID 162032109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).