(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C36H50N2O10 — CID 91481928

IUPAC(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(-c2c(C)noc2C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H50N2O10/c1-4-5-6-9-12-15-28(39)16-13-10-7-8-11-14-17-29(36(47,35(45)46)23-31(40)41)33(42)37-30(34(43)44)22-26-18-20-27(21-19-26)32-24(2)38-48-25(32)3/h14,17-21,29-30,47H,4-13,15-16,22-23H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/t29-,30+,36+/m1/s1
InChIKeyFLZFMYLXQQLLOT-ZMAZKXACSA-N
MW670.80 g/mol
LogP5.80
Rot. Bonds24

About (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 91481928) has the molecular formula C36H50N2O10 and a molecular weight of 670.80 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID91481928
Molecular FormulaC36H50N2O10
Molecular Weight670.80 g/mol
Exact Mass670.35
IUPAC Name(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(-c2c(C)noc2C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H50N2O10/c1-4-5-6-9-12-15-28(39)16-13-10-7-8-11-14-17-29(36(47,35(45)46)23-31(40)41)33(42)37-30(34(43)44)22-26-18-20-27(21-19-26)32-24(2)38-48-25(32)3/h14,17-21,29-30,47H,4-13,15-16,22-23H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/t29-,30+,36+/m1/s1
InChIKeyFLZFMYLXQQLLOT-ZMAZKXACSA-N
XLogP5.80
TPSA204.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid with MolForge

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Related Compounds

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696468
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320789
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6480384
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696475
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5278939
2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 44593985
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 91459782
2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20842642
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320792
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158409
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 91481928) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(-c2c(C)noc2C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is FLZFMYLXQQLLOT-ZMAZKXACSA-N. The full InChI is InChI=1S/C36H50N2O10/c1-4-5-6-9-12-15-28(39)16-13-10-7-8-11-14-17-29(36(47,35(45)46)23-31(40)41)33(42)37-30(34(43)44)22-26-18-20-27(21-19-26)32-24(2)38-48-25(32)3/h14,17-21,29-30,47H,4-13,15-16,22-23H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/t29-,30+,36+/m1/s1.
What are the key properties of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 670.80 g/mol, XLogP of 5.80, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 91481928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).