(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C35H53NO10 — CID 5277604

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C35H53NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29-,30+,35+/m1/s1
InChIKeyOFCNINYCEOTRQL-XSRFUOEWSA-N
MW647.81 g/mol
LogP5.71
Rot. Bonds27

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

(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277604) has the molecular formula C35H53NO10 and a molecular weight of 647.81 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277604
Molecular FormulaC35H53NO10
Molecular Weight647.81 g/mol
Exact Mass647.37
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C35H53NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29-,30+,35+/m1/s1
InChIKeyOFCNINYCEOTRQL-XSRFUOEWSA-N
XLogP5.71
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 55.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277604) is (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]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(OCCCC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is OFCNINYCEOTRQL-XSRFUOEWSA-N. The full InChI is InChI=1S/C35H53NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29-,30+,35+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 647.81 g/mol, XLogP of 5.71, 27 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)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).