(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

C9H12N2O3S — CID 104862990

IUPAC(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1csc(C)n1
InChIInChI=1S/C9H12N2O3S/c1-5(12)10-7(3-9(13)14)8-4-15-6(2)11-8/h4,7H,3H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyQXICHKWMPWAMII-ZETCQYMHSA-N
MW228.27 g/mol
LogP1.10
Rot. Bonds4

About (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 104862990) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
PubChem CID104862990
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1csc(C)n1
InChIInChI=1S/C9H12N2O3S/c1-5(12)10-7(3-9(13)14)8-4-15-6(2)11-8/h4,7H,3H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyQXICHKWMPWAMII-ZETCQYMHSA-N
XLogP1.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
(3R)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 55270490
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 108737245
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
2-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 108737160
(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
CID 78955615
(2R)-2-amino-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide;hydrochloride
CID 130620258
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 97184367
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-N-methyl-3-(4-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 86852367

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid (CID 104862990) is (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1csc(C)n1.
What is the InChIKey of (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is QXICHKWMPWAMII-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(12)10-7(3-9(13)14)8-4-15-6(2)11-8/h4,7H,3H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 104862990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).