3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid

C18H22N2O4S — CID 120541216

IUPAC3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C18H22N2O4S/c1-11(18(22)23)8-14-4-6-15(7-5-14)19-17(21)10-25-9-16-12(2)20-24-13(16)3/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyKJTCTNUTMUJVJL-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.43
Rot. Bonds8

About 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120541216) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120541216
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C18H22N2O4S/c1-11(18(22)23)8-14-4-6-15(7-5-14)19-17(21)10-25-9-16-12(2)20-24-13(16)3/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyKJTCTNUTMUJVJL-UHFFFAOYSA-N
XLogP3.43
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 86986255
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
N-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]oxolane-2-carboxamide
CID 43062564
N-[4-(1-adamantyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 4837830
2-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenoxy]-N,N-dimethylacetamide
CID 30860068

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid (CID 120541216) is 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid is Cc1noc(C)c1CSCC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is KJTCTNUTMUJVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11(18(22)23)8-14-4-6-15(7-5-14)19-17(21)10-25-9-16-12(2)20-24-13(16)3/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).