2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid

C23H26N2O3 — CID 44668615

IUPAC2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid
SMILESCC1=C(c2ccccc2)c2ccccc2N(C(C)(C)C(=O)O)N1C(=O)C(C)C
InChIInChI=1S/C23H26N2O3/c1-15(2)21(26)24-16(3)20(17-11-7-6-8-12-17)18-13-9-10-14-19(18)25(24)23(4,5)22(27)28/h6-15H,1-5H3,(H,27,28)
InChIKeyUVAYAQLNNQRBGF-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.55
Rot. Bonds4

About 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid

2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid (PubChem CID 44668615) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid
PubChem CID44668615
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid
SMILESCC1=C(c2ccccc2)c2ccccc2N(C(C)(C)C(=O)O)N1C(=O)C(C)C
InChIInChI=1S/C23H26N2O3/c1-15(2)21(26)24-16(3)20(17-11-7-6-8-12-17)18-13-9-10-14-19(18)25(24)23(4,5)22(27)28/h6-15H,1-5H3,(H,27,28)
InChIKeyUVAYAQLNNQRBGF-UHFFFAOYSA-N
XLogP4.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid (CID 44668615) is 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid is CC1=C(c2ccccc2)c2ccccc2N(C(C)(C)C(=O)O)N1C(=O)C(C)C.
What is the InChIKey of 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid?
The InChIKey is UVAYAQLNNQRBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(2)21(26)24-16(3)20(17-11-7-6-8-12-17)18-13-9-10-14-19(18)25(24)23(4,5)22(27)28/h6-15H,1-5H3,(H,27,28).
What are the key properties of 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid?
2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-methyl-2-(2-methylpropanoyl)-4-phenylcinnolin-1-yl]propanoic acid is sourced from PubChem (CID 44668615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).