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

C26H32N4O4 — CID 165121173

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

(3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121173) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121173
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
• InChI: InChI=1S/C26H32N4O4/c31-23(13-12-21-11-10-19-8-4-14-27-25(19)28-21)30-15-5-9-20(17-30)26(34)29-22(16-24(32)33)18-6-2-1-3-7-18/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,27,28)(H,29,34)(H,32,33)/t20-,22+/m1/s1
• InChIKey: RMYKPOLLKADISM-IRLDBZIGSA-N
• XLogP: 2.94
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121173) is (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCc2ccc3c(n2)NCCC3)C1)c1ccccc1.

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

The InChIKey is RMYKPOLLKADISM-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-23(13-12-21-11-10-19-8-4-14-27-25(19)28-21)30-15-5-9-20(17-30)26(34)29-22(16-24(32)33)18-6-2-1-3-7-18/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,27,28)(H,29,34)(H,32,33)/t20-,22+/m1/s1.

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

(3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).