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

C37H48ClNO9 — CID 58696475

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 58696475) has the molecular formula C37H48ClNO9 and a molecular weight of 686.24 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 58696475
• Molecular Formula: C37H48ClNO9
• Molecular Weight: 686.24 g/mol
• Exact Mass: 685.30
• IUPAC Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H48ClNO9/c1-2-3-4-7-10-13-30(40)14-11-8-5-6-9-12-15-31(37(48,36(46)47)25-33(41)42)34(43)39-32(35(44)45)24-26-16-18-27(19-17-26)28-20-22-29(38)23-21-28/h12,15-23,31-32,48H,2-11,13-14,24-25H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b15-12+/t31-,32+,37+/m1/s1
• InChIKey: HJEJYPHBIXEXAR-BEASJOBLSA-N
• XLogP: 6.85
• TPSA: 178.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.24
LogP ≤ 5	6.85
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 (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 58696475) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

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

The InChIKey is HJEJYPHBIXEXAR-BEASJOBLSA-N. The full InChI is InChI=1S/C37H48ClNO9/c1-2-3-4-7-10-13-30(40)14-11-8-5-6-9-12-15-31(37(48,36(46)47)25-33(41)42)34(43)39-32(35(44)45)24-26-16-18-27(19-17-26)28-20-22-29(38)23-21-28/h12,15-23,31-32,48H,2-11,13-14,24-25H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b15-12+/t31-,32+,37+/m1/s1.

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 686.24 g/mol, XLogP of 6.85, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 58696475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).