(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C31H45NO11 — CID 6320980

About (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6320980) has the molecular formula C31H45NO11 and a molecular weight of 607.70 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6320980
• Molecular Formula: C31H45NO11
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.30
• IUPAC Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCC(O)C(=O)CCCCCCC=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/C31H45NO11/c1-2-3-4-10-13-25(34)26(35)14-11-8-6-5-7-9-12-23(31(43,30(41)42)20-27(36)37)28(38)32-24(29(39)40)19-21-15-17-22(33)18-16-21/h9,12,15-18,23-25,33-34,43H,2-8,10-11,13-14,19-20H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H,41,42)/t23-,24+,25?,31+/m1/s1
• InChIKey: KYQBNVOUKLJJOV-ZIVCEQIKSA-N
• XLogP: 3.21
• TPSA: 218.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6320980) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCC(O)C(=O)CCCCCCC=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 (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is KYQBNVOUKLJJOV-ZIVCEQIKSA-N. The full InChI is InChI=1S/C31H45NO11/c1-2-3-4-10-13-25(34)26(35)14-11-8-6-5-7-9-12-23(31(43,30(41)42)20-27(36)37)28(38)32-24(29(39)40)19-21-15-17-22(33)18-16-21/h9,12,15-18,23-25,33-34,43H,2-8,10-11,13-14,19-20H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H,41,42)/t23-,24+,25?,31+/m1/s1.

What are the key properties of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 607.70 g/mol, XLogP of 3.21, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6320980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).