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

C24H28N6O5S — CID 139414465

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

(2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414465) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414465
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: (2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C24H28N6O5S/c31-23(26-14-21(24(32)33)29-36(34,35)16-17-5-2-1-3-6-17)19-13-27-30(15-19)12-10-20-9-8-18-7-4-11-25-22(18)28-20/h1-3,5-6,8-9,13,15,21,29H,4,7,10-12,14,16H2,(H,25,28)(H,26,31)(H,32,33)/t21-/m0/s1
• InChIKey: JLSUWGKBYNMDSB-NRFANRHFSA-N
• XLogP: 1.18
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414465) is (2S)-2-(benzylsulfonylamino)-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 (2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.

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

The InChIKey is JLSUWGKBYNMDSB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O5S/c31-23(26-14-21(24(32)33)29-36(34,35)16-17-5-2-1-3-6-17)19-13-27-30(15-19)12-10-20-9-8-18-7-4-11-25-22(18)28-20/h1-3,5-6,8-9,13,15,21,29H,4,7,10-12,14,16H2,(H,25,28)(H,26,31)(H,32,33)/t21-/m0/s1.

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

(2S)-2-(benzylsulfonylamino)-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 512.59 g/mol, XLogP of 1.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylsulfonylamino)-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 139414465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).