(2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

C30H35N3O4 — CID 87462480

About (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

(2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (PubChem CID 87462480) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
• PubChem CID: 87462480
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
• SMILES: CCCCCCC1=C(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)C(C)(C)C1=O
• InChI: InChI=1S/C30H35N3O4/c1-5-6-7-8-9-23-26(30(3,4)27(23)34)33-25(29(35)36)17-20-10-12-22(13-11-20)37-28-24-18-31-15-14-21(24)16-19(2)32-28/h10-16,18,25,33H,5-9,17H2,1-4H3,(H,35,36)/t25-/m0/s1
• InChIKey: ZDBIZYVDFPRIKO-VWLOTQADSA-N
• XLogP: 6.15
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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 (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (CID 87462480) is (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is CCCCCCC1=C(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)C(C)(C)C1=O.

What is the InChIKey of (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

The InChIKey is ZDBIZYVDFPRIKO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-5-6-7-8-9-23-26(30(3,4)27(23)34)33-25(29(35)36)17-20-10-12-22(13-11-20)37-28-24-18-31-15-14-21(24)16-19(2)32-28/h10-16,18,25,33H,5-9,17H2,1-4H3,(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

(2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 87462480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).