4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid

C8H14N2O4 — CID 23556652

IUPAC4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(CC(=O)O)C(=O)NC
InChIInChI=1S/C8H14N2O4/c1-3-6(11)10-5(4-7(12)13)8(14)9-2/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyFNBQAEYTMUMGJE-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.90
Rot. Bonds5

About 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid

4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid (PubChem CID 23556652) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
PubChem CID23556652
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(CC(=O)O)C(=O)NC
InChIInChI=1S/C8H14N2O4/c1-3-6(11)10-5(4-7(12)13)8(14)9-2/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyFNBQAEYTMUMGJE-UHFFFAOYSA-N
XLogP-0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
CID 177200663
N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 89011469
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
2-(propanoylamino)pentanedioic acid
CID 10436353
2-(methylcarbamoyl)butanedioic acid
CID 163667054
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
(4R)-5-(2-aminoethylamino)-5-oxo-4-(propanoylamino)pentanoic acid;ethane
CID 145215889
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid
CID 155324966
(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 71459508

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid?
The IUPAC name of 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid (CID 23556652) is 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid.
What is the SMILES notation for 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid?
The canonical SMILES for 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid is CCC(=O)NC(CC(=O)O)C(=O)NC.
What is the InChIKey of 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid?
The InChIKey is FNBQAEYTMUMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-3-6(11)10-5(4-7(12)13)8(14)9-2/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13).
What are the key properties of 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid?
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid has a molecular weight of 202.21 g/mol, XLogP of -0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid is sourced from PubChem (CID 23556652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).