(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid

C18H30N2O6 — CID 126482920

IUPAC(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
SMILESCC(C)(C)C(=O)NCC/C(C(=O)O)=C(/CCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H30N2O6/c1-17(2,3)15(25)19-9-7-11(13(21)22)12(14(23)24)8-10-20-16(26)18(4,5)6/h7-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/b12-11+
InChIKeyJOYVHLBXAMLNAS-VAWYXSNFSA-N
MW370.45 g/mol
LogP1.56
Rot. Bonds8

About (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid

(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid (PubChem CID 126482920) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
PubChem CID126482920
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
SMILESCC(C)(C)C(=O)NCC/C(C(=O)O)=C(/CCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H30N2O6/c1-17(2,3)15(25)19-9-7-11(13(21)22)12(14(23)24)8-10-20-16(26)18(4,5)6/h7-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/b12-11+
InChIKeyJOYVHLBXAMLNAS-VAWYXSNFSA-N
XLogP1.56
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-(3,4,4-trifluorobut-3-enyl)propanamide
CID 19380004
N-(2-hydroxyethyl)-2,2-dimethylpropanamide
CID 15074197
tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
N-[3-(2-aminoethylamino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 119382533
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylbutanoic acid
CID 79792553
2,2-dimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]propanamide
CID 108537712
N-(2-aminoethyl)-2,2-dimethylpropanamide;hydrochloride
CID 47002886
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4,4-dimethylpentanamide
CID 155054535
ethane;N-(3-hydroxypropyl)-2,2-dimethylpropanamide
CID 144592534
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylpentanoic acid
CID 43618799

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid (CID 126482920) is (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid is CC(C)(C)C(=O)NCC/C(C(=O)O)=C(/CCNC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid?
The InChIKey is JOYVHLBXAMLNAS-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-17(2,3)15(25)19-9-7-11(13(21)22)12(14(23)24)8-10-20-16(26)18(4,5)6/h7-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/b12-11+.
What are the key properties of (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid?
(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid has a molecular weight of 370.45 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid is sourced from PubChem (CID 126482920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).