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

C31H44ClNO9 — CID 5277598

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)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(Cl)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C31H44ClNO9/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)33-26(29(38)39)20-22-16-18-23(32)19-17-22/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1
InChIKeyODFGQLJINWZIJL-FJOVDUCCSA-N
MW610.14 g/mol
LogP5.18
Rot. Bonds23

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277598) has the molecular formula C31H44ClNO9 and a molecular weight of 610.14 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)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-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277598
Molecular FormulaC31H44ClNO9
Molecular Weight610.14 g/mol
Exact Mass609.27
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)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(Cl)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C31H44ClNO9/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)33-26(29(38)39)20-22-16-18-23(32)19-17-22/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1
InChIKeyODFGQLJINWZIJL-FJOVDUCCSA-N
XLogP5.18
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.14
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-1-carboxy-2-(4-chlorophenyl)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-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277598) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)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-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is ODFGQLJINWZIJL-FJOVDUCCSA-N. The full InChI is InChI=1S/C31H44ClNO9/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)33-26(29(38)39)20-22-16-18-23(32)19-17-22/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 610.14 g/mol, XLogP of 5.18, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).