ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione

C21H46N4O8 — CID 159908450

IUPACethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione
SMILESCC.CC.CN.CN.CNC(=O)CCC(=O)O.CNC(=O)CCC(C)=O.O=C1CCC(=O)O1
InChIInChI=1S/C6H11NO2.C5H9NO3.C4H4O3.2C2H6.2CH5N/c1-5(8)3-4-6(9)7-2;1-6-4(7)2-3-5(8)9;5-3-1-2-4(6)7-3;4*1-2/h3-4H2,1-2H3,(H,7,9);2-3H2,1H3,(H,6,7)(H,8,9);1-2H2;2*1-2H3;2*2H2,1H3
InChIKeyNWWIQFYZZPMILF-UHFFFAOYSA-N
MW482.62 g/mol
LogP0.75
Rot. Bonds6

About ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione

ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione (PubChem CID 159908450) has the molecular formula C21H46N4O8 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione.

Molecular Properties

Compound Nameethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione
PubChem CID159908450
Molecular FormulaC21H46N4O8
Molecular Weight482.62 g/mol
Exact Mass482.33
IUPAC Nameethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione
SMILESCC.CC.CN.CN.CNC(=O)CCC(=O)O.CNC(=O)CCC(C)=O.O=C1CCC(=O)O1
InChIInChI=1S/C6H11NO2.C5H9NO3.C4H4O3.2C2H6.2CH5N/c1-5(8)3-4-6(9)7-2;1-6-4(7)2-3-5(8)9;5-3-1-2-4(6)7-3;4*1-2/h3-4H2,1-2H3,(H,7,9);2-3H2,1H3,(H,6,7)(H,8,9);1-2H2;2*1-2H3;2*2H2,1H3
InChIKeyNWWIQFYZZPMILF-UHFFFAOYSA-N
XLogP0.75
TPSA207.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione
CID 167643265
4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione
CID 158061006
carbamic acid;oxolane-2,5-dione
CID 174883568
4-oxopentanoic acid;zinc
CID 87190982
dicalcium;hydride;bis(4-oxopentanoic acid)
CID 174942614
carbonic acid;ethane-1,2-diol;oxolane-2,5-dione
CID 88692501
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112
ethane;N-[2-(methylamino)ethyl]-4-oxopentanamide
CID 145117047
oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine
CID 158637201
butanoic acid;4-oxopentanoic acid
CID 87275354
(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione
CID 161128383
oxolane-2,5-dione;4-oxo-9-propan-2-yloxynonanoic acid;4-propan-2-yloxybutan-1-amine
CID 162066347

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione?
The IUPAC name of ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione (CID 159908450) is ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione.
What is the SMILES notation for ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione?
The canonical SMILES for ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione is CC.CC.CN.CN.CNC(=O)CCC(=O)O.CNC(=O)CCC(C)=O.O=C1CCC(=O)O1.
What is the InChIKey of ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione?
The InChIKey is NWWIQFYZZPMILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C5H9NO3.C4H4O3.2C2H6.2CH5N/c1-5(8)3-4-6(9)7-2;1-6-4(7)2-3-5(8)9;5-3-1-2-4(6)7-3;4*1-2/h3-4H2,1-2H3,(H,7,9);2-3H2,1H3,(H,6,7)(H,8,9);1-2H2;2*1-2H3;2*2H2,1H3.
What are the key properties of ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione?
ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione has a molecular weight of 482.62 g/mol, XLogP of 0.75, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione is sourced from PubChem (CID 159908450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).