2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C20H28N6O6S — CID 139414474

About 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414474) has the molecular formula C20H28N6O6S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414474
• Molecular Formula: C20H28N6O6S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: COCCS(=O)(=O)NC(CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)C(=O)O
• InChI: InChI=1S/C20H28N6O6S/c1-32-9-10-33(30,31)25-17(20(28)29)12-22-19(27)15-11-23-26(13-15)8-6-16-5-4-14-3-2-7-21-18(14)24-16/h4-5,11,13,17,25H,2-3,6-10,12H2,1H3,(H,21,24)(H,22,27)(H,28,29)
• InChIKey: YYGSGTYHNHNRGP-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 164.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414474) is 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is COCCS(=O)(=O)NC(CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)C(=O)O.

What is the InChIKey of 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is YYGSGTYHNHNRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6S/c1-32-9-10-33(30,31)25-17(20(28)29)12-22-19(27)15-11-23-26(13-15)8-6-16-5-4-14-3-2-7-21-18(14)24-16/h4-5,11,13,17,25H,2-3,6-10,12H2,1H3,(H,21,24)(H,22,27)(H,28,29).

What are the key properties of 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 480.55 g/mol, XLogP of -0.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).