2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid

C24H26N2O4 — CID 70085837

IUPAC2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1ccc(-c2cnc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-15(2)11-22(24(29)30)26-14-20(23(27)28)17-9-7-16(8-10-17)19-12-18-5-3-4-6-21(18)25-13-19/h3-10,12-13,15,20,22,26H,11,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVFWNDJSCKODXSX-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.16
Rot. Bonds9

About 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid

2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 70085837) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
PubChem CID70085837
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1ccc(-c2cnc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-15(2)11-22(24(29)30)26-14-20(23(27)28)17-9-7-16(8-10-17)19-12-18-5-3-4-6-21(18)25-13-19/h3-10,12-13,15,20,22,26H,11,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVFWNDJSCKODXSX-UHFFFAOYSA-N
XLogP4.16
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid (CID 70085837) is 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1ccc(-c2cnc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is VFWNDJSCKODXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15(2)11-22(24(29)30)26-14-20(23(27)28)17-9-7-16(8-10-17)19-12-18-5-3-4-6-21(18)25-13-19/h3-10,12-13,15,20,22,26H,11,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70085837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).