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

C31H45NO10 — CID 44593985

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

2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 44593985) has the molecular formula C31H45NO10 and a molecular weight of 591.70 g/mol. Its IUPAC name is 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 44593985
• Molecular Formula: C31H45NO10
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.30
• IUPAC Name: 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)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(O)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C31H45NO10/c1-2-3-4-7-10-13-23(33)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)20-22-16-18-24(34)19-17-22/h12,15-19,25-26,34,42H,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: QSQIZTATOSQHOO-PHEXRZIDSA-N
• XLogP: 4.24
• TPSA: 198.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
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 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 44593985) is 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)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(O)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O.

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

The InChIKey is QSQIZTATOSQHOO-PHEXRZIDSA-N. The full InChI is InChI=1S/C31H45NO10/c1-2-3-4-7-10-13-23(33)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)20-22-16-18-24(34)19-17-22/h12,15-19,25-26,34,42H,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 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 591.70 g/mol, XLogP of 4.24, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 44593985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).