[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate

C16H22N2O6 — CID 46795131

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)cc(OC)c1C
InChIInChI=1S/C16H22N2O6/c1-8(2)13(14(19)18-16(17)21)24-15(20)10-6-11(22-4)9(3)12(7-10)23-5/h6-8,13H,1-5H3,(H3,17,18,19,21)
InChIKeyFINATGBXRDQDBT-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.39
Rot. Bonds6

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate (PubChem CID 46795131) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
PubChem CID46795131
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)cc(OC)c1C
InChIInChI=1S/C16H22N2O6/c1-8(2)13(14(19)18-16(17)21)24-15(20)10-6-11(22-4)9(3)12(7-10)23-5/h6-8,13H,1-5H3,(H3,17,18,19,21)
InChIKeyFINATGBXRDQDBT-UHFFFAOYSA-N
XLogP1.39
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213954
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55567972
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2639961
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 4667647
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646064
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609589
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918373

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate (CID 46795131) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate is COc1cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)cc(OC)c1C.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The InChIKey is FINATGBXRDQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-8(2)13(14(19)18-16(17)21)24-15(20)10-6-11(22-4)9(3)12(7-10)23-5/h6-8,13H,1-5H3,(H3,17,18,19,21).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 338.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 46795131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).