(2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid

C37H55NO10 — CID 143438769

About (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid

(2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid (PubChem CID 143438769) has the molecular formula C37H55NO10 and a molecular weight of 673.84 g/mol. Its IUPAC name is (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid
• PubChem CID: 143438769
• Molecular Formula: C37H55NO10
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.38
• IUPAC Name: (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](CC(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H55NO10/c1-4-5-6-9-13-16-30(39)17-14-11-8-7-10-12-15-29(37(47,36(45)46)26-34(41)42)25-33(40)38-32(35(43)44)24-28-18-20-31(21-19-28)48-23-22-27(2)3/h12,15,18-22,29,32,47H,4-11,13-14,16-17,23-26H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)(H,45,46)/b15-12+/t29-,32+,37+/m1/s1
• InChIKey: WCDBWTJEHHKHJL-LLKZMFHKSA-N
• XLogP: 6.27
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	6.27
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-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid (CID 143438769) is (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](CC(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid?

The InChIKey is WCDBWTJEHHKHJL-LLKZMFHKSA-N. The full InChI is InChI=1S/C37H55NO10/c1-4-5-6-9-13-16-30(39)17-14-11-8-7-10-12-15-29(37(47,36(45)46)26-34(41)42)25-33(40)38-32(35(43)44)24-28-18-20-31(21-19-28)48-23-22-27(2)3/h12,15,18-22,29,32,47H,4-11,13-14,16-17,23-26H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)(H,45,46)/b15-12+/t29-,32+,37+/m1/s1.

What are the key properties of (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid has a molecular weight of 673.84 g/mol, XLogP of 6.27, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 143438769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).