(2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid

C30H46N4O8 — CID 150493523

About (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid (PubChem CID 150493523) has the molecular formula C30H46N4O8 and a molecular weight of 590.72 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
• PubChem CID: 150493523
• Molecular Formula: C30H46N4O8
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.33
• IUPAC Name: (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)NCC1(C(=O)ON(C2CC(CCc3ccc4c(n3)NCCC4)C2)[C@@H](CCO)C(=O)O)CCOCC1
• InChI: InChI=1S/C30H46N4O8/c1-29(2,3)41-28(39)32-19-30(11-15-40-16-12-30)27(38)42-34(24(10-14-35)26(36)37)23-17-20(18-23)6-8-22-9-7-21-5-4-13-31-25(21)33-22/h7,9,20,23-24,35H,4-6,8,10-19H2,1-3H3,(H,31,33)(H,32,39)(H,36,37)/t20?,23?,24-/m0/s1
• InChIKey: HWHIPSZGFREKGA-BOYUCYPVSA-N
• XLogP: 3.07
• TPSA: 159.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

The IUPAC name of (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid (CID 150493523) is (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid is CC(C)(C)OC(=O)NCC1(C(=O)ON(C2CC(CCc3ccc4c(n3)NCCC4)C2)[C@@H](CCO)C(=O)O)CCOCC1.

What is the InChIKey of (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

The InChIKey is HWHIPSZGFREKGA-BOYUCYPVSA-N. The full InChI is InChI=1S/C30H46N4O8/c1-29(2,3)41-28(39)32-19-30(11-15-40-16-12-30)27(38)42-34(24(10-14-35)26(36)37)23-17-20(18-23)6-8-22-9-7-21-5-4-13-31-25(21)33-22/h7,9,20,23-24,35H,4-6,8,10-19H2,1-3H3,(H,31,33)(H,32,39)(H,36,37)/t20?,23?,24-/m0/s1.

What are the key properties of (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

(2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid has a molecular weight of 590.72 g/mol, XLogP of 3.07, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid is sourced from PubChem (CID 150493523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).