2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid

C31H33N3O5 — CID 22398119

IUPAC2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid
SMILESCC(=O)NC(Cc1cc(C(CC(C)C)NC(=O)Cc2ccc(-c3ccc4ccccc4c3)cc2)no1)C(=O)O
InChIInChI=1S/C31H33N3O5/c1-19(2)14-27(28-17-26(39-34-28)18-29(31(37)38)32-20(3)35)33-30(36)15-21-8-10-23(11-9-21)25-13-12-22-6-4-5-7-24(22)16-25/h4-13,16-17,19,27,29H,14-15,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)
InChIKeyXSDCJCWHUSCVFP-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.07
Rot. Bonds11

About 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid

2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 22398119) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid
PubChem CID22398119
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid
SMILESCC(=O)NC(Cc1cc(C(CC(C)C)NC(=O)Cc2ccc(-c3ccc4ccccc4c3)cc2)no1)C(=O)O
InChIInChI=1S/C31H33N3O5/c1-19(2)14-27(28-17-26(39-34-28)18-29(31(37)38)32-20(3)35)33-30(36)15-21-8-10-23(11-9-21)25-13-12-22-6-4-5-7-24(22)16-25/h4-13,16-17,19,27,29H,14-15,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)
InChIKeyXSDCJCWHUSCVFP-UHFFFAOYSA-N
XLogP5.07
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid (CID 22398119) is 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid is CC(=O)NC(Cc1cc(C(CC(C)C)NC(=O)Cc2ccc(-c3ccc4ccccc4c3)cc2)no1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is XSDCJCWHUSCVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-19(2)14-27(28-17-26(39-34-28)18-29(31(37)38)32-20(3)35)33-30(36)15-21-8-10-23(11-9-21)25-13-12-22-6-4-5-7-24(22)16-25/h4-13,16-17,19,27,29H,14-15,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid?
2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[3-methyl-1-[[2-(4-naphthalen-2-ylphenyl)acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 22398119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).