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

C33H48N2O11 — CID 118263492

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

(2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 118263492) has the molecular formula C33H48N2O11 and a molecular weight of 648.75 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 118263492
• Molecular Formula: C33H48N2O11
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.33
• IUPAC Name: (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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)NCC(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C33H48N2O11/c1-2-3-4-7-10-13-24(36)14-11-8-5-6-9-12-15-26(33(46,32(44)45)21-28(38)39)30(42)35-27(31(43)34-22-29(40)41)20-23-16-18-25(37)19-17-23/h12,15-19,26-27,37,46H,2-11,13-14,20-22H2,1H3,(H,34,43)(H,35,42)(H,38,39)(H,40,41)(H,44,45)/b15-12+/t26-,27+,33+/m1/s1
• InChIKey: RPPDDLFMFOGCQD-JKJJJHSJSA-N
• XLogP: 3.35
• TPSA: 227.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	3.35
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-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 118263492) is (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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)NCC(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

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

The InChIKey is RPPDDLFMFOGCQD-JKJJJHSJSA-N. The full InChI is InChI=1S/C33H48N2O11/c1-2-3-4-7-10-13-24(36)14-11-8-5-6-9-12-15-26(33(46,32(44)45)21-28(38)39)30(42)35-27(31(43)34-22-29(40)41)20-23-16-18-25(37)19-17-23/h12,15-19,26-27,37,46H,2-11,13-14,20-22H2,1H3,(H,34,43)(H,35,42)(H,38,39)(H,40,41)(H,44,45)/b15-12+/t26-,27+,33+/m1/s1.

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

(2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 648.75 g/mol, XLogP of 3.35, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 118263492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).