(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C36H53NO11 — CID 11643266

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCC(O)CC(=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/C36H53NO11/c1-4-5-10-13-27(38)23-28(39)14-11-8-6-7-9-12-15-30(36(47,35(45)46)24-32(40)41)33(42)37-31(34(43)44)22-26-16-18-29(19-17-26)48-21-20-25(2)3/h12,15-20,27,30-31,38,47H,4-11,13-14,21-24H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/b15-12+/t27?,30-,31+,36+/m1/s1
InChIKeyKFXMVQOGMWXEMK-PMTOPPFFSA-N
MW675.82 g/mol
LogP4.85
Rot. Bonds26

About (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 11643266) has the molecular formula C36H53NO11 and a molecular weight of 675.82 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID11643266
Molecular FormulaC36H53NO11
Molecular Weight675.82 g/mol
Exact Mass675.36
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCC(O)CC(=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/C36H53NO11/c1-4-5-10-13-27(38)23-28(39)14-11-8-6-7-9-12-15-30(36(47,35(45)46)24-32(40)41)33(42)37-31(34(43)44)22-26-16-18-29(19-17-26)48-21-20-25(2)3/h12,15-20,27,30-31,38,47H,4-11,13-14,21-24H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/b15-12+/t27?,30-,31+,36+/m1/s1
InChIKeyKFXMVQOGMWXEMK-PMTOPPFFSA-N
XLogP4.85
TPSA207.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 54.85
H-Bond Donors ≤ 56
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-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
CID 123937321
(2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320989
2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20846095
(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
CID 21158396
(2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid
CID 143438769
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277615
2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158271
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,13-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696466
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid
CID 123488896
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277668
(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
(2S)-2-[(2S)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320991

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]-13-hydroxy-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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 11643266) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-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]-13-hydroxy-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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCC(O)CC(=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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is KFXMVQOGMWXEMK-PMTOPPFFSA-N. The full InChI is InChI=1S/C36H53NO11/c1-4-5-10-13-27(38)23-28(39)14-11-8-6-7-9-12-15-30(36(47,35(45)46)24-32(40)41)33(42)37-31(34(43)44)22-26-16-18-29(19-17-26)48-21-20-25(2)3/h12,15-20,27,30-31,38,47H,4-11,13-14,21-24H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/b15-12+/t27?,30-,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]-13-hydroxy-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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 675.82 g/mol, XLogP of 4.85, 26 rotatable bonds, 6 hydrogen bond donors, and 8 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]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 11643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).