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

C23H29N5O5S — CID 86754154

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

(2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 86754154) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid
• PubChem CID: 86754154
• Molecular Formula: C23H29N5O5S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.19
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid
• SMILES: O=C(O)[C@H](CNC(=O)N1CCC(c2ccc3c(n2)NCCC3)CC1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H29N5O5S/c29-22(30)20(27-34(32,33)18-6-2-1-3-7-18)15-25-23(31)28-13-10-16(11-14-28)19-9-8-17-5-4-12-24-21(17)26-19/h1-3,6-9,16,20,27H,4-5,10-15H2,(H,24,26)(H,25,31)(H,29,30)/t20-/m0/s1
• InChIKey: LDSROKPIFSYCCA-FQEVSTJZSA-N
• XLogP: 1.76
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid (CID 86754154) is (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid is O=C(O)[C@H](CNC(=O)N1CCC(c2ccc3c(n2)NCCC3)CC1)NS(=O)(=O)c1ccccc1.

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

The InChIKey is LDSROKPIFSYCCA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N5O5S/c29-22(30)20(27-34(32,33)18-6-2-1-3-7-18)15-25-23(31)28-13-10-16(11-14-28)19-9-8-17-5-4-12-24-21(17)26-19/h1-3,6-9,16,20,27H,4-5,10-15H2,(H,24,26)(H,25,31)(H,29,30)/t20-/m0/s1.

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

(2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 487.58 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86754154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).