sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate

C12H20N3NaO5 — CID 59476583

IUPACsodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate
SMILESCCNC(=O)CC(NC(=O)C(CC(=O)[O-])NC)C(C)=O.[Na+]
InChIInChI=1S/C12H21N3O5.Na/c1-4-14-10(17)5-8(7(2)16)15-12(20)9(13-3)6-11(18)19;/h8-9,13H,4-6H2,1-3H3,(H,14,17)(H,15,20)(H,18,19);/q;+1/p-1
InChIKeyBGVFWPRFJACTHU-UHFFFAOYSA-M
MW309.30 g/mol
LogP-5.68
Rot. Bonds9

About sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate

sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate (PubChem CID 59476583) has the molecular formula C12H20N3NaO5 and a molecular weight of 309.30 g/mol. Its IUPAC name is sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate
PubChem CID59476583
Molecular FormulaC12H20N3NaO5
Molecular Weight309.30 g/mol
Exact Mass309.13
IUPAC Namesodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate
SMILESCCNC(=O)CC(NC(=O)C(CC(=O)[O-])NC)C(C)=O.[Na+]
InChIInChI=1S/C12H21N3O5.Na/c1-4-14-10(17)5-8(7(2)16)15-12(20)9(13-3)6-11(18)19;/h8-9,13H,4-6H2,1-3H3,(H,14,17)(H,15,20)(H,18,19);/q;+1/p-1
InChIKeyBGVFWPRFJACTHU-UHFFFAOYSA-M
XLogP-5.68
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-5.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate with MolForge

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Related Compounds

2-(methylamino)-N-(2-oxopentan-3-yl)butanediamide
CID 58964008
(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate
CID 168787181
CID 166448994
CID 166448994
sodium 3-ethyl-4-oxopentanoate
CID 158418112
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519
2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
CID 159142858
(3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate
CID 58005056
2-amino-N-[1-[[1-[[1-[[1-(2,5-dioxohexan-3-ylamino)-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-2-yl]amino]-1,4-dioxopentan-3-yl]-4-oxopentanamide
CID 59828267
3-(methylamino)heptane-2,5-dione
CID 121263911
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate
CID 88658660
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate?
The IUPAC name of sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate (CID 59476583) is sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate.
What is the SMILES notation for sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate?
The canonical SMILES for sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate is CCNC(=O)CC(NC(=O)C(CC(=O)[O-])NC)C(C)=O.[Na+].
What is the InChIKey of sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate?
The InChIKey is BGVFWPRFJACTHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N3O5.Na/c1-4-14-10(17)5-8(7(2)16)15-12(20)9(13-3)6-11(18)19;/h8-9,13H,4-6H2,1-3H3,(H,14,17)(H,15,20)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate?
sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate has a molecular weight of 309.30 g/mol, XLogP of -5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 59476583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).