2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid

C20H29N5O5 — CID 135317489

About 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid

2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid (PubChem CID 135317489) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid
• PubChem CID: 135317489
• Molecular Formula: C20H29N5O5
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid
• SMILES: CC(=O)NC(C(=O)O)C1(O)CN(C(=O)NCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C20H29N5O5/c1-13(26)23-16(18(27)28)20(30)11-25(12-20)19(29)22-9-3-2-6-15-8-7-14-5-4-10-21-17(14)24-15/h7-8,16,30H,2-6,9-12H2,1H3,(H,21,24)(H,22,29)(H,23,26)(H,27,28)
• InChIKey: FKDMUNOTVXWWBM-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 143.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid (CID 135317489) is 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid is CC(=O)NC(C(=O)O)C1(O)CN(C(=O)NCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid?

The InChIKey is FKDMUNOTVXWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-13(26)23-16(18(27)28)20(30)11-25(12-20)19(29)22-9-3-2-6-15-8-7-14-5-4-10-21-17(14)24-15/h7-8,16,30H,2-6,9-12H2,1H3,(H,21,24)(H,22,29)(H,23,26)(H,27,28).

What are the key properties of 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid?

2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid has a molecular weight of 419.48 g/mol, XLogP of 0.11, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 135317489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).