(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid

C20H34N2O6 — CID 59885055

IUPAC(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid
SMILESCCNC(=O)CC(C(=O)O)/C(=C/C(CC(=O)O)C(=O)NCC)CC(C)(C)CC
InChIInChI=1S/C20H34N2O6/c1-6-20(4,5)12-14(15(19(27)28)11-16(23)21-7-2)9-13(10-17(24)25)18(26)22-8-3/h9,13,15H,6-8,10-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/b14-9+
InChIKeyYVRMRONONBNQPS-NTEUORMPSA-N
MW398.50 g/mol
LogP2.19
Rot. Bonds13

About (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid

(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid (PubChem CID 59885055) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid.

Molecular Properties

Compound Name(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid
PubChem CID59885055
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid
SMILESCCNC(=O)CC(C(=O)O)/C(=C/C(CC(=O)O)C(=O)NCC)CC(C)(C)CC
InChIInChI=1S/C20H34N2O6/c1-6-20(4,5)12-14(15(19(27)28)11-16(23)21-7-2)9-13(10-17(24)25)18(26)22-8-3/h9,13,15H,6-8,10-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/b14-9+
InChIKeyYVRMRONONBNQPS-NTEUORMPSA-N
XLogP2.19
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029641
6-(3,7-Dimethyloct-6-enyl)-6-(dodecylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 17957345
6-(3,7-Dimethyloct-6-enyl)-6-(octylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 17957355
(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid
CID 18723752
3-(Ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid
CID 18723765
(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid
CID 18723774
(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid
CID 18723781
5-Hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964420
5-Hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964422
2-[2-(3-Acetamidopropanoylamino)ethyl]octadec-9-enoic acid
CID 54404014
(Z)-3-[2-[2-[[(Z)-11-carboxy-2-(carboxymethyl)-3-octylundec-4-enoyl]amino]ethylamino]ethylcarbamoyl]-4-octyltridec-5-enedioic acid
CID 57610046

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid?
The IUPAC name of (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid (CID 59885055) is (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid.
What is the SMILES notation for (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid?
The canonical SMILES for (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid is CCNC(=O)CC(C(=O)O)/C(=C/C(CC(=O)O)C(=O)NCC)CC(C)(C)CC.
What is the InChIKey of (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid?
The InChIKey is YVRMRONONBNQPS-NTEUORMPSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-6-20(4,5)12-14(15(19(27)28)11-16(23)21-7-2)9-13(10-17(24)25)18(26)22-8-3/h9,13,15H,6-8,10-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/b14-9+.
What are the key properties of (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid?
(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid has a molecular weight of 398.50 g/mol, XLogP of 2.19, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid is sourced from PubChem (CID 59885055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).