4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid

C8H14N4O5 — CID 61197619

IUPAC4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
SMILESCNC(=O)CNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H14N4O5/c1-10-6(14)3-11-8(17)12-4(7(15)16)2-5(9)13/h4H,2-3H2,1H3,(H2,9,13)(H,10,14)(H,15,16)(H2,11,12,17)
InChIKeyQJBBMIXQLAMUIA-UHFFFAOYSA-N
MW246.22 g/mol
LogP-2.64
Rot. Bonds6

About 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid

4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid (PubChem CID 61197619) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
PubChem CID61197619
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
SMILESCNC(=O)CNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H14N4O5/c1-10-6(14)3-11-8(17)12-4(7(15)16)2-5(9)13/h4H,2-3H2,1H3,(H2,9,13)(H,10,14)(H,15,16)(H2,11,12,17)
InChIKeyQJBBMIXQLAMUIA-UHFFFAOYSA-N
XLogP-2.64
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 63714734
(2R)-3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 80756456
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
CID 24700920
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
CID 114101316
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid (CID 61197619) is 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid is CNC(=O)CNC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid?
The InChIKey is QJBBMIXQLAMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5/c1-10-6(14)3-11-8(17)12-4(7(15)16)2-5(9)13/h4H,2-3H2,1H3,(H2,9,13)(H,10,14)(H,15,16)(H2,11,12,17).
What are the key properties of 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid has a molecular weight of 246.22 g/mol, XLogP of -2.64, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61197619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).