2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid

C20H20N2O4S — CID 119243233

IUPAC2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)Cc2coc(-c3cccs3)n2)C(=O)O)c1
InChIInChI=1S/C20H20N2O4S/c1-13-4-2-5-14(8-13)9-15(20(24)25)11-21-18(23)10-16-12-26-19(22-16)17-6-3-7-27-17/h2-8,12,15H,9-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyKGASWBQFWNYSAY-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.31
Rot. Bonds8

About 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 119243233) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
PubChem CID119243233
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)Cc2coc(-c3cccs3)n2)C(=O)O)c1
InChIInChI=1S/C20H20N2O4S/c1-13-4-2-5-14(8-13)9-15(20(24)25)11-21-18(23)10-16-12-26-19(22-16)17-6-3-7-27-17/h2-8,12,15H,9-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyKGASWBQFWNYSAY-UHFFFAOYSA-N
XLogP3.31
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid (CID 119243233) is 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid is Cc1cccc(CC(CNC(=O)Cc2coc(-c3cccs3)n2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is KGASWBQFWNYSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-4-2-5-14(8-13)9-15(20(24)25)11-21-18(23)10-16-12-26-19(22-16)17-6-3-7-27-17/h2-8,12,15H,9-11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 384.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119243233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).