4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid

C9H15N3O6 — CID 61193149

IUPAC4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)CN(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H15N3O6/c1-12(4-7(14)18-2)9(17)11-5(8(15)16)3-6(10)13/h5H,3-4H2,1-2H3,(H2,10,13)(H,11,17)(H,15,16)
InChIKeyIKTGZCFBLHOPGT-UHFFFAOYSA-N
MW261.23 g/mol
LogP-1.87
Rot. Bonds6

About 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid

4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 61193149) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID61193149
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)CN(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H15N3O6/c1-12(4-7(14)18-2)9(17)11-5(8(15)16)3-6(10)13/h5H,3-4H2,1-2H3,(H2,10,13)(H,11,17)(H,15,16)
InChIKeyIKTGZCFBLHOPGT-UHFFFAOYSA-N
XLogP-1.87
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921
(2R)-4-amino-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826694
(2R)-4-amino-2-[[methyl(2-methylpropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826094
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644
(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 104868684
(2R)-4-amino-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827597
(2R)-4-amino-2-[[methyl(pentyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826113
4-amino-2-[[methyl(pentyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61198911
(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717742
(2R)-4-amino-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107828446
(2R)-4-amino-2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827068
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826160

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 61193149) is 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid is COC(=O)CN(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is IKTGZCFBLHOPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6/c1-12(4-7(14)18-2)9(17)11-5(8(15)16)3-6(10)13/h5H,3-4H2,1-2H3,(H2,10,13)(H,11,17)(H,15,16).
What are the key properties of 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 261.23 g/mol, XLogP of -1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 61193149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).