4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide

C18H31N3O5 — CID 159713108

IUPAC4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide
SMILESCC(C)/C=C/NC(=O)CCC(=O)O.CC(C)/C=C/NC(=O)CCC(N)=O
InChIInChI=1S/C9H16N2O2.C9H15NO3/c1-7(2)5-6-11-9(13)4-3-8(10)12;1-7(2)5-6-10-8(11)3-4-9(12)13/h5-7H,3-4H2,1-2H3,(H2,10,12)(H,11,13);5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/b2*6-5+
InChIKeyMZBZDXUBTCYRLL-HBVWGTQWSA-N
MW369.46 g/mol
LogP1.67
Rot. Bonds10

About 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide

4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide (PubChem CID 159713108) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide.

Molecular Properties

Compound Name4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide
PubChem CID159713108
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide
SMILESCC(C)/C=C/NC(=O)CCC(=O)O.CC(C)/C=C/NC(=O)CCC(N)=O
InChIInChI=1S/C9H16N2O2.C9H15NO3/c1-7(2)5-6-11-9(13)4-3-8(10)12;1-7(2)5-6-10-8(11)3-4-9(12)13/h5-7H,3-4H2,1-2H3,(H2,10,12)(H,11,13);5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/b2*6-5+
InChIKeyMZBZDXUBTCYRLL-HBVWGTQWSA-N
XLogP1.67
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide with MolForge

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Related Compounds

4-amino-4-oxobutanoic acid;molybdenum
CID 159348588
N-[(E)-3-methylbut-1-enyl]acetamide
CID 12626390
CID 87661495
CID 87661495
(Z)-6-methylhept-4-enoic acid
CID 55298227
acetamide;butanedioic acid
CID 175267619
butanediamide;ethane;molecular hydrogen
CID 144732954
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108910974
4-(methoxyamino)-4-oxobutanoic acid
CID 64974135
[(4-amino-4-oxobutanoyl)amino]carbamic acid
CID 57117108
4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid
CID 154111252

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide?
The IUPAC name of 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide (CID 159713108) is 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide.
What is the SMILES notation for 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide?
The canonical SMILES for 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide is CC(C)/C=C/NC(=O)CCC(=O)O.CC(C)/C=C/NC(=O)CCC(N)=O.
What is the InChIKey of 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide?
The InChIKey is MZBZDXUBTCYRLL-HBVWGTQWSA-N. The full InChI is InChI=1S/C9H16N2O2.C9H15NO3/c1-7(2)5-6-11-9(13)4-3-8(10)12;1-7(2)5-6-10-8(11)3-4-9(12)13/h5-7H,3-4H2,1-2H3,(H2,10,12)(H,11,13);5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/b2*6-5+.
What are the key properties of 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide?
4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide has a molecular weight of 369.46 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid;N'-[(E)-3-methylbut-1-enyl]butanediamide is sourced from PubChem (CID 159713108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).