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

C11H16N2O4S — CID 43354053

IUPAC3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
SMILESCc1csc(=O)n1CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H16N2O4S/c1-6(2)9(10(15)16)12-8(14)4-13-7(3)5-18-11(13)17/h5-6,9H,4H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyYOYHGJIEZZZVNC-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.44
Rot. Bonds5

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

3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid (PubChem CID 43354053) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
PubChem CID43354053
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
SMILESCc1csc(=O)n1CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H16N2O4S/c1-6(2)9(10(15)16)12-8(14)4-13-7(3)5-18-11(13)17/h5-6,9H,4H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyYOYHGJIEZZZVNC-UHFFFAOYSA-N
XLogP0.44
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid
CID 126762297
(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 10914052
4-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
CID 43170166
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
CID 43171222
4-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
CID 43353316
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 43353475
2-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353481
3-Hydroxy-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43353743
3-Methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
CID 43353905
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43354048
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetic acid
CID 43354497
2-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]acetic acid
CID 43354501

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid (CID 43354053) is 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid is Cc1csc(=O)n1CC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The InChIKey is YOYHGJIEZZZVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-6(2)9(10(15)16)12-8(14)4-13-7(3)5-18-11(13)17/h5-6,9H,4H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43354053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).