disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride

C12H20N2Na2O6 — CID 174881927

IUPACdisodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride
SMILESNCCCC(=O)OC(=O)/C=C/C(=O)OC(=O)CCCN.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H18N2O6.2Na.2H/c13-7-1-3-9(15)19-11(17)5-6-12(18)20-10(16)4-2-8-14;;;;/h5-6H,1-4,7-8,13-14H2;;;;/q;2*+1;2*-1/b6-5+;;;;
InChIKeyBKBRYFINDSCAMG-WPYDVODASA-N
MW334.28 g/mol
LogP-6.61
Rot. Bonds8

About disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride

disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride (PubChem CID 174881927) has the molecular formula C12H20N2Na2O6 and a molecular weight of 334.28 g/mol. Its IUPAC name is disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride.

Molecular Properties

Compound Namedisodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride
PubChem CID174881927
Molecular FormulaC12H20N2Na2O6
Molecular Weight334.28 g/mol
Exact Mass334.11
IUPAC Namedisodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride
SMILESNCCCC(=O)OC(=O)/C=C/C(=O)OC(=O)CCCN.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H18N2O6.2Na.2H/c13-7-1-3-9(15)19-11(17)5-6-12(18)20-10(16)4-2-8-14;;;;/h5-6H,1-4,7-8,13-14H2;;;;/q;2*+1;2*-1/b6-5+;;;;
InChIKeyBKBRYFINDSCAMG-WPYDVODASA-N
XLogP-6.61
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-6.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enoyl 8-aminooctanoate
CID 174837236
[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate
CID 87757371
5-[4-[5-[(Z)-4-[5-[4-(4-carboxybutanoyloxy)-4-oxobutanoyl]oxy-5-oxopentanoyl]oxy-4-oxobut-2-enoyl]oxy-5-oxopentanoyl]oxy-4-oxobutanoyl]oxy-5-oxopentanoic acid
CID 88689288
dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
9-aminononanoyl 12-aminododecanoate
CID 88667925
ethane-1,2-diamine;2-hydroxypropanoyl 4-aminobutanoate
CID 174737474
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
4-aminobutaneperoxoic acid
CID 10887886
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
but-2-enoyl pentanoate
CID 57274282

Frequently Asked Questions

What is the IUPAC name of disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride?
The IUPAC name of disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride (CID 174881927) is disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride.
What is the SMILES notation for disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride?
The canonical SMILES for disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride is NCCCC(=O)OC(=O)/C=C/C(=O)OC(=O)CCCN.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride?
The InChIKey is BKBRYFINDSCAMG-WPYDVODASA-N. The full InChI is InChI=1S/C12H18N2O6.2Na.2H/c13-7-1-3-9(15)19-11(17)5-6-12(18)20-10(16)4-2-8-14;;;;/h5-6H,1-4,7-8,13-14H2;;;;/q;2*+1;2*-1/b6-5+;;;;.
What are the key properties of disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride?
disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride has a molecular weight of 334.28 g/mol, XLogP of -6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride is sourced from PubChem (CID 174881927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).