(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

C28H28N4O5 — CID 153467965

About (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 153467965) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 153467965
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
• SMILES: O=C(N[C@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1ccc2ocnc2c1
• InChI: InChI=1S/C28H28N4O5/c33-27(20-8-12-25-23(16-20)30-17-37-25)32-24(28(34)35)15-18-5-10-22(11-6-18)36-14-2-4-21-9-7-19-3-1-13-29-26(19)31-21/h5-12,16-17,24H,1-4,13-15H2,(H,29,31)(H,32,33)(H,34,35)/t24-/m1/s1
• InChIKey: LNZUAXMOMCMZCO-XMMPIXPASA-N
• XLogP: 4.02
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 153467965) is (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is O=C(N[C@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1ccc2ocnc2c1.

What is the InChIKey of (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The InChIKey is LNZUAXMOMCMZCO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28N4O5/c33-27(20-8-12-25-23(16-20)30-17-37-25)32-24(28(34)35)15-18-5-10-22(11-6-18)36-14-2-4-21-9-7-19-3-1-13-29-26(19)31-21/h5-12,16-17,24H,1-4,13-15H2,(H,29,31)(H,32,33)(H,34,35)/t24-/m1/s1.

What are the key properties of (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 500.56 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 153467965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).