(2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid

C36H55N3O8 — CID 123937321

About (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid

(2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid (PubChem CID 123937321) has the molecular formula C36H55N3O8 and a molecular weight of 657.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
• PubChem CID: 123937321
• Molecular Formula: C36H55N3O8
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.40
• IUPAC Name: (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
• SMILES: CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(N)=O)C(N)=O
• InChI: InChI=1S/C36H55N3O8/c1-4-5-6-9-12-15-28(40)16-13-10-7-8-11-14-17-30(36(46,35(38)45)25-32(37)41)33(42)39-31(34(43)44)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H2,37,41)(H2,38,45)(H,39,42)(H,43,44)/t30-,31+,36+/m1/s1
• InChIKey: JUFDCXVOMQXCSR-IJXWMGFQSA-N
• XLogP: 4.68
• TPSA: 199.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid (CID 123937321) is (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?

The InChIKey is JUFDCXVOMQXCSR-IJXWMGFQSA-N. The full InChI is InChI=1S/C36H55N3O8/c1-4-5-6-9-12-15-28(40)16-13-10-7-8-11-14-17-30(36(46,35(38)45)25-32(37)41)33(42)39-31(34(43)44)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H2,37,41)(H2,38,45)(H,39,42)(H,43,44)/t30-,31+,36+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?

(2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid has a molecular weight of 657.85 g/mol, XLogP of 4.68, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 123937321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).