3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid

C9H16N2O6 — CID 66001000

IUPAC3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)CNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C9H16N2O6/c1-9(16,3-6(12)13)5-11-8(15)10-4-7(14)17-2/h16H,3-5H2,1-2H3,(H,12,13)(H2,10,11,15)
InChIKeyMPPZTWKDBIJFFA-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.32
Rot. Bonds6

About 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid

3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 66001000) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID66001000
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)CNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C9H16N2O6/c1-9(16,3-6(12)13)5-11-8(15)10-4-7(14)17-2/h16H,3-5H2,1-2H3,(H,12,13)(H2,10,11,15)
InChIKeyMPPZTWKDBIJFFA-UHFFFAOYSA-N
XLogP-1.32
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 114283963
2-hydroxy-3-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylpropanoic acid
CID 66173456
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003041
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878
4-(2-cyclopentyloxyethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002250
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 61182850
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid (CID 66001000) is 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid is COC(=O)CNC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is MPPZTWKDBIJFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-9(16,3-6(12)13)5-11-8(15)10-4-7(14)17-2/h16H,3-5H2,1-2H3,(H,12,13)(H2,10,11,15).
What are the key properties of 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 248.23 g/mol, XLogP of -1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66001000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).