3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid

C12H22N2O6 — CID 66002819

IUPAC3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)C(NC(=O)NCC(C)(O)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O6/c1-7(2)9(10(17)20-4)14-11(18)13-6-12(3,19)5-8(15)16/h7,9,19H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)
InChIKeyCWTIAOGKKUFGSN-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.29
Rot. Bonds7

About 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid

3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 66002819) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID66002819
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)C(NC(=O)NCC(C)(O)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O6/c1-7(2)9(10(17)20-4)14-11(18)13-6-12(3,19)5-8(15)16/h7,9,19H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)
InChIKeyCWTIAOGKKUFGSN-UHFFFAOYSA-N
XLogP-0.29
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 114283963
3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64700892
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
4-(hexan-2-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001833
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003555
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 114007399
4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106113077
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid (CID 66002819) is 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid is COC(=O)C(NC(=O)NCC(C)(O)CC(=O)O)C(C)C.
What is the InChIKey of 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is CWTIAOGKKUFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-7(2)9(10(17)20-4)14-11(18)13-6-12(3,19)5-8(15)16/h7,9,19H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18).
What are the key properties of 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of -0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).