2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid

C25H32N4O5 — CID 134500237

About 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid

2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid (PubChem CID 134500237) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid
• PubChem CID: 134500237
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid
• SMILES: O=C(NC(COC1CN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c30-24(31)22(28-25(32)34-16-18-6-2-1-3-7-18)17-33-21-14-29(15-21)13-5-9-20-11-10-19-8-4-12-26-23(19)27-20/h1-3,6-7,10-11,21-22H,4-5,8-9,12-17H2,(H,26,27)(H,28,32)(H,30,31)
• InChIKey: QVSWGUGETMMBHV-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid?

The IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid (CID 134500237) is 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid.

What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid?

The canonical SMILES for 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid is O=C(NC(COC1CN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid?

The InChIKey is QVSWGUGETMMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c30-24(31)22(28-25(32)34-16-18-6-2-1-3-7-18)17-33-21-14-29(15-21)13-5-9-20-11-10-19-8-4-12-26-23(19)27-20/h1-3,6-7,10-11,21-22H,4-5,8-9,12-17H2,(H,26,27)(H,28,32)(H,30,31).

What are the key properties of 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid?

2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid has a molecular weight of 468.55 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid is sourced from PubChem (CID 134500237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).