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

C12H22N2O5 — CID 64700892

IUPAC3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)C(NC(=O)NC(C)(C)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-7(2)9(10(17)19-5)13-11(18)14-12(3,4)6-8(15)16/h7,9H,6H2,1-5H3,(H,15,16)(H2,13,14,18)
InChIKeyLKKWGXGSCVAYEY-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds6

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

3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64700892) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64700892
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)C(NC(=O)NC(C)(C)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-7(2)9(10(17)19-5)13-11(18)14-12(3,4)6-8(15)16/h7,9H,6H2,1-5H3,(H,15,16)(H2,13,14,18)
InChIKeyLKKWGXGSCVAYEY-UHFFFAOYSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267
3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 64672861
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
(2R)-4-hydroxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 107827176
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
2,2-diethyl-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
CID 60941337
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
CID 64700091
3-(1-cyclopentylethylcarbamoylamino)-3-methylbutanoic acid
CID 64701514
6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 43452308

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid (CID 64700892) is 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid is COC(=O)C(NC(=O)NC(C)(C)CC(=O)O)C(C)C.
What is the InChIKey of 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is LKKWGXGSCVAYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(2)9(10(17)19-5)13-11(18)14-12(3,4)6-8(15)16/h7,9H,6H2,1-5H3,(H,15,16)(H2,13,14,18).
What are the key properties of 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid?
3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64700892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).