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

C38H51NO10 — CID 6480372

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)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(-c2cccc(OC)c2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C38H51NO10/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b19-13+/t32-,33+,38+/m1/s1
InChIKeyGHXROQIKFKIPRW-ORHZTSPUSA-N
MW681.82 g/mol
LogP6.21
Rot. Bonds25

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6480372) has the molecular formula C38H51NO10 and a molecular weight of 681.82 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)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-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID6480372
Molecular FormulaC38H51NO10
Molecular Weight681.82 g/mol
Exact Mass681.35
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)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(-c2cccc(OC)c2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C38H51NO10/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b19-13+/t32-,33+,38+/m1/s1
InChIKeyGHXROQIKFKIPRW-ORHZTSPUSA-N
XLogP6.21
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 56.21
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-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NA-808
CID 5278643
2-{1-[2-(4-Benzyloxy-phenyl)-1-carboxy-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
CID 5277595
2-{1-[1-Carboxy-2-(4-phenoxy-phenyl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
CID 5277593
2-{1-[2-(4-Butoxy-phenyl)-1-carboxy-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
CID 5277604
2-{1-[1-Carboxy-2-(4-propoxy-phenyl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
CID 5277605
2-{1-[1-Carboxy-2-(4-methoxy-phenyl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
CID 5277607
2-(1-{1-Carboxy-2-[4-(3-methyl-butoxy)-phenyl]-ethylcarbamoyl}-10-oxo-heptadec-2-enyl)-2-hydroxy-succinic acid
CID 5277608
2-(1-{1-Carboxy-2-[4-(3-methyl-butoxy)-phenyl]-ethylcarbamoyl}-8-oxo-heptadec-2-enyl)-2-hydroxy-succinic acid
CID 5277609
2-(1-{1-Carboxy-2-[4-(3-methyl-butoxy)-phenyl]-ethylcarbamoyl}-10-oxo-tridec-2-enyl)-2-hydroxy-succinic acid
CID 5277610
2-(1-{1-Carboxy-2-[4-(3-methyl-butoxy)-phenyl]-ethylcarbamoyl}-10-oxo-heptadeca-2,16-dienyl)-2-hydroxy-succinic acid
CID 5277612
2-(1-{1-Carboxy-2-[4-(3-methyl-butoxy)-phenyl]-ethylcarbamoyl}-10-oxo-octadec-2-enyl)-2-hydroxy-succinic acid
CID 5277613
(S)-2-((E)-(S)-1-{(S)-1-Carboxy-2-[4-(3-methyl-but-2-enyloxy)-phenyl]-ethylcarbamoyl}-10-oxo-heptadec-2-enyl)-2-hydroxy-succinic acid
CID 5278629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)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-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6480372) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(-c2cccc(OC)c2)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-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is GHXROQIKFKIPRW-ORHZTSPUSA-N. The full InChI is InChI=1S/C38H51NO10/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b19-13+/t32-,33+,38+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 681.82 g/mol, XLogP of 6.21, 25 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-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6480372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).