(2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C33H45NO7 — CID 123732204

About (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 123732204) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 123732204
• Molecular Formula: C33H45NO7
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.32
• IUPAC Name: (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
• SMILES: CCOCC(=O)CCCCCCC(=O)Cc1cccc(CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)O)c1
• InChI: InChI=1S/C33H45NO7/c1-5-40-24-29(36)19-12-7-6-11-18-28(35)21-26-16-13-17-27(20-26)23-34(32(39)41-33(2,3)4)30(31(37)38)22-25-14-9-8-10-15-25/h8-10,13-17,20,30H,5-7,11-12,18-19,21-24H2,1-4H3,(H,37,38)/t30-/m0/s1
• InChIKey: JPKFXWABDHVATD-PMERELPUSA-N
• XLogP: 6.18
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 123732204) is (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is CCOCC(=O)CCCCCCC(=O)Cc1cccc(CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is JPKFXWABDHVATD-PMERELPUSA-N. The full InChI is InChI=1S/C33H45NO7/c1-5-40-24-29(36)19-12-7-6-11-18-28(35)21-26-16-13-17-27(20-26)23-34(32(39)41-33(2,3)4)30(31(37)38)22-25-14-9-8-10-15-25/h8-10,13-17,20,30H,5-7,11-12,18-19,21-24H2,1-4H3,(H,37,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 567.72 g/mol, XLogP of 6.18, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123732204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).