(2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid

C23H29N3O3 — CID 165121803

About (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid

(2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid (PubChem CID 165121803) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
• PubChem CID: 165121803
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
• SMILES: O=C(O)[C@H](CO[C@@H]1CCCN(Cc2ccc3c(n2)NCCC3)C1)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-23(28)21(17-6-2-1-3-7-17)16-29-20-9-5-13-26(15-20)14-19-11-10-18-8-4-12-24-22(18)25-19/h1-3,6-7,10-11,20-21H,4-5,8-9,12-16H2,(H,24,25)(H,27,28)/t20-,21-/m1/s1
• InChIKey: DUUWLUKHOMVRFF-NHCUHLMSSA-N
• XLogP: 3.29
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid (CID 165121803) is (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid is O=C(O)[C@H](CO[C@@H]1CCCN(Cc2ccc3c(n2)NCCC3)C1)c1ccccc1.

What is the InChIKey of (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid?

The InChIKey is DUUWLUKHOMVRFF-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-23(28)21(17-6-2-1-3-7-17)16-29-20-9-5-13-26(15-20)14-19-11-10-18-8-4-12-24-22(18)25-19/h1-3,6-7,10-11,20-21H,4-5,8-9,12-16H2,(H,24,25)(H,27,28)/t20-,21-/m1/s1.

What are the key properties of (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid?

(2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid is sourced from PubChem (CID 165121803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).