2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid

C9H14N2O3S — CID 106380859

IUPAC2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
SMILESCC(NCc1csc(=O)[nH]1)C(C)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-5(8(12)13)6(2)10-3-7-4-15-9(14)11-7/h4-6,10H,3H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyHFVUTGVEGZVECO-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.64
Rot. Bonds5

About 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid

2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid (PubChem CID 106380859) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
PubChem CID106380859
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
SMILESCC(NCc1csc(=O)[nH]1)C(C)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-5(8(12)13)6(2)10-3-7-4-15-9(14)11-7/h4-6,10H,3H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyHFVUTGVEGZVECO-UHFFFAOYSA-N
XLogP0.64
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanoic acid
CID 106382333
3-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43360933
2-[[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]butanoic acid
CID 65217520
3-Methyl-2-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]butanoic acid
CID 65220153
2-[[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
CID 65220295
2-Methyl-3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 104470622
2-Methyl-3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 104470777
2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 106380541
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380666
methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380780
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 106380839
methyl 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380860

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid (CID 106380859) is 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid is CC(NCc1csc(=O)[nH]1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The InChIKey is HFVUTGVEGZVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-5(8(12)13)6(2)10-3-7-4-15-9(14)11-7/h4-6,10H,3H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid has a molecular weight of 230.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 106380859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).