(2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C39H47NO7 — CID 58560281

About (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 58560281) has the molecular formula C39H47NO7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 58560281
• Molecular Formula: C39H47NO7
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.34
• IUPAC Name: (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)ccc2ccccc12
• InChI: InChI=1S/C39H47NO7/c1-26(2)21-23-45-33-19-17-27-12-6-8-15-31(27)35(33)36-32-16-9-7-13-28(32)18-20-34(36)46-25-30(41)24-29(37(42)43)14-10-11-22-40-38(44)47-39(3,4)5/h6-9,12-13,15-20,26,29H,10-11,14,21-25H2,1-5H3,(H,40,44)(H,42,43)/t29-/m0/s1
• InChIKey: UZPAVBOJUMFCTR-LJAQVGFWSA-N
• XLogP: 8.82
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	8.82
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-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 58560281) is (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)ccc2ccccc12.

What is the InChIKey of (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is UZPAVBOJUMFCTR-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H47NO7/c1-26(2)21-23-45-33-19-17-27-12-6-8-15-31(27)35(33)36-32-16-9-7-13-28(32)18-20-34(36)46-25-30(41)24-29(37(42)43)14-10-11-22-40-38(44)47-39(3,4)5/h6-9,12-13,15-20,26,29H,10-11,14,21-25H2,1-5H3,(H,40,44)(H,42,43)/t29-/m0/s1.

What are the key properties of (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 641.81 g/mol, XLogP of 8.82, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 58560281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).