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

C36H53NO10 — CID 5278629

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
InChIKeyPWGWYCCXYVMVCW-BYVXVEJPSA-N
MW659.82 g/mol
LogP5.88
Rot. Bonds26

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5278629) has the molecular formula C36H53NO10 and a molecular weight of 659.82 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5278629
Molecular FormulaC36H53NO10
Molecular Weight659.82 g/mol
Exact Mass659.37
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
InChIKeyPWGWYCCXYVMVCW-BYVXVEJPSA-N
XLogP5.88
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5278629) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)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(OCC=C(C)C)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-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is PWGWYCCXYVMVCW-BYVXVEJPSA-N. The full InChI is InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 659.82 g/mol, XLogP of 5.88, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5278629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).