(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C11H16N2O4S — CID 110836949

IUPAC(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cc1conc1C)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-8(6-17-13-7)5-10(14)12-9(11(15)16)3-4-18-2/h6,9H,3-5H2,1-2H3,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyXAPMBQDMEPLOJD-VIFPVBQESA-N
MW272.33 g/mol
LogP0.85
Rot. Bonds7

About (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 110836949) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID110836949
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cc1conc1C)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-8(6-17-13-7)5-10(14)12-9(11(15)16)3-4-18-2/h6,9H,3-5H2,1-2H3,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyXAPMBQDMEPLOJD-VIFPVBQESA-N
XLogP0.85
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 107147066
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43082127
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 126447208
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 110836949) is (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Cc1conc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XAPMBQDMEPLOJD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-8(6-17-13-7)5-10(14)12-9(11(15)16)3-4-18-2/h6,9H,3-5H2,1-2H3,(H,12,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 110836949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).