2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

C19H27N3O3 — CID 122026055

About 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122026055) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122026055
• Molecular Formula: C19H27N3O3
• Molecular Weight: 345.44 g/mol
• Exact Mass: 345.21
• IUPAC Name: 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCc3cccc(C)c3C2)C1
• InChI: InChI=1S/C19H27N3O3/c1-3-21(12-18(23)24)16-9-15(10-16)20-19(25)22-8-7-14-6-4-5-13(2)17(14)11-22/h4-6,15-16H,3,7-12H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: BKVSXNUCOUVRFH-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.44
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122026055) is 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCc3cccc(C)c3C2)C1.

What is the InChIKey of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

The InChIKey is BKVSXNUCOUVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-21(12-18(23)24)16-9-15(10-16)20-19(25)22-8-7-14-6-4-5-13(2)17(14)11-22/h4-6,15-16H,3,7-12H2,1-2H3,(H,20,25)(H,23,24).

What are the key properties of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).