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

C23H29N3O3 — CID 165121519

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

(3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid (PubChem CID 165121519) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
• PubChem CID: 165121519
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
• SMILES: O=C(O)C[C@H](O[C@@H]1CCCN(Cc2ccc3c(n2)NCCC3)C1)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-22(28)14-21(17-6-2-1-3-7-17)29-20-9-5-13-26(16-20)15-19-11-10-18-8-4-12-24-23(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: QPMLMGJSPPUXPA-RTWAWAEBSA-N
• XLogP: 3.64
• 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	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid (CID 165121519) is (3S)-3-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 (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid?

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

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

The InChIKey is QPMLMGJSPPUXPA-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-22(28)14-21(17-6-2-1-3-7-17)29-20-9-5-13-26(16-20)15-19-11-10-18-8-4-12-24-23(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 (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid?

(3S)-3-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 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid is sourced from PubChem (CID 165121519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).