(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid

C9H13NO2S — CID 69472054

IUPAC(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
SMILESCC(C)[C@@H](Cc1cscn1)C(=O)O
InChIInChI=1S/C9H13NO2S/c1-6(2)8(9(11)12)3-7-4-13-5-10-7/h4-6,8H,3H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKeyZFJMADAPXMOOBO-MRVPVSSYSA-N
MW199.28 g/mol
LogP2.04
Rot. Bonds4

About (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid

(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid (PubChem CID 69472054) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
PubChem CID69472054
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
SMILESCC(C)[C@@H](Cc1cscn1)C(=O)O
InChIInChI=1S/C9H13NO2S/c1-6(2)8(9(11)12)3-7-4-13-5-10-7/h4-6,8H,3H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKeyZFJMADAPXMOOBO-MRVPVSSYSA-N
XLogP2.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091
2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 76657349
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923
4-amino-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 104681033
2-amino-3-hydroxypropanoic acid;2-amino-3-(1,3-thiazol-4-yl)propanoic acid
CID 68809495
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 19025733
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
CID 80996867
(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
CID 143406082

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid (CID 69472054) is (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid is CC(C)[C@@H](Cc1cscn1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
The InChIKey is ZFJMADAPXMOOBO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(2)8(9(11)12)3-7-4-13-5-10-7/h4-6,8H,3H2,1-2H3,(H,11,12)/t8-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid is sourced from PubChem (CID 69472054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).