2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C37H57NO9 — CID 21158409

About 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 21158409) has the molecular formula C37H57NO9 and a molecular weight of 659.86 g/mol. Its IUPAC name is 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 21158409
• Molecular Formula: C37H57NO9
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.40
• IUPAC Name: 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(CCCC(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H57NO9/c1-4-5-6-9-12-18-30(39)19-13-10-7-8-11-14-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-29-23-21-28(22-24-29)17-15-16-27(2)3/h14,20-24,27,31-32,47H,4-13,15-19,25-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-14+
• InChIKey: KABGMXICPAMVIL-XSFVSMFZSA-N
• XLogP: 6.51
• TPSA: 178.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 21158409) is 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(CCCC(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is KABGMXICPAMVIL-XSFVSMFZSA-N. The full InChI is InChI=1S/C37H57NO9/c1-4-5-6-9-12-18-30(39)19-13-10-7-8-11-14-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-29-23-21-28(22-24-29)17-15-16-27(2)3/h14,20-24,27,31-32,47H,4-13,15-19,25-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-14+.

What are the key properties of 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 659.86 g/mol, XLogP of 6.51, 27 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 21158409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).