3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid

C22H28N2O3 — CID 138680331

IUPAC3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CC1CCC(c2ccnc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C22H28N2O3/c1-14(2)21(22(26)27)24-20(25)13-15-7-9-16(10-8-15)17-11-12-23-19-6-4-3-5-18(17)19/h3-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOYGOZRLFMNVCGX-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.12
Rot. Bonds6

About 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid

3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid (PubChem CID 138680331) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid
PubChem CID138680331
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CC1CCC(c2ccnc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C22H28N2O3/c1-14(2)21(22(26)27)24-20(25)13-15-7-9-16(10-8-15)17-11-12-23-19-6-4-3-5-18(17)19/h3-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOYGOZRLFMNVCGX-UHFFFAOYSA-N
XLogP4.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid (CID 138680331) is 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid is CC(C)C(NC(=O)CC1CCC(c2ccnc3ccccc23)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid?
The InChIKey is OYGOZRLFMNVCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)21(22(26)27)24-20(25)13-15-7-9-16(10-8-15)17-11-12-23-19-6-4-3-5-18(17)19/h3-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 138680331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).