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

C11H20N2O6 — CID 114283963

IUPAC3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)CC(C)NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H20N2O6/c1-7(4-9(16)19-3)13-10(17)12-6-11(2,18)5-8(14)15/h7,18H,4-6H2,1-3H3,(H,14,15)(H2,12,13,17)
InChIKeyMHBWRRPRBSJBPR-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.54
Rot. Bonds7

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

3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 114283963) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID114283963
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)CC(C)NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H20N2O6/c1-7(4-9(16)19-3)13-10(17)12-6-11(2,18)5-8(14)15/h7,18H,4-6H2,1-3H3,(H,14,15)(H2,12,13,17)
InChIKeyMHBWRRPRBSJBPR-UHFFFAOYSA-N
XLogP-0.54
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
4-(hexan-2-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001833
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 61182850
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878
4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003041
4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-propan-2-ylurea
CID 90501184
4-[(4-amino-3-methylbutanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 81079399

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid (CID 114283963) is 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid is COC(=O)CC(C)NC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is MHBWRRPRBSJBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6/c1-7(4-9(16)19-3)13-10(17)12-6-11(2,18)5-8(14)15/h7,18H,4-6H2,1-3H3,(H,14,15)(H2,12,13,17).
What are the key properties of 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 276.29 g/mol, XLogP of -0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 114283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).