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

C31H44N2O11 — CID 5277599

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277599) has the molecular formula C31H44N2O11 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)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-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 5277599
• Molecular Formula: C31H44N2O11
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.29
• IUPAC Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)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([N+](=O)[O-])cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C31H44N2O11/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)32-26(29(38)39)20-22-16-18-23(19-17-22)33(43)44/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1
• InChIKey: GREDVZNXVXTVER-FJOVDUCCSA-N
• XLogP: 4.44
• TPSA: 221.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)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-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277599) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)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([N+](=O)[O-])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-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is GREDVZNXVXTVER-FJOVDUCCSA-N. The full InChI is InChI=1S/C31H44N2O11/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)32-26(29(38)39)20-22-16-18-23(19-17-22)33(43)44/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1.

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 620.70 g/mol, XLogP of 4.44, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).