[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate

C15H19N3O6 — CID 55567972

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
SMILESCC(C)C(OC(=O)c1cccc(OCC(N)=O)c1)C(=O)NC(N)=O
InChIInChI=1S/C15H19N3O6/c1-8(2)12(13(20)18-15(17)22)24-14(21)9-4-3-5-10(6-9)23-7-11(16)19/h3-6,8,12H,7H2,1-2H3,(H2,16,19)(H3,17,18,20,22)
InChIKeyDULUUCSOHUZUNB-UHFFFAOYSA-N
MW337.33 g/mol
LogP-0.07
Rot. Bonds7

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate (PubChem CID 55567972) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
PubChem CID55567972
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
SMILESCC(C)C(OC(=O)c1cccc(OCC(N)=O)c1)C(=O)NC(N)=O
InChIInChI=1S/C15H19N3O6/c1-8(2)12(13(20)18-15(17)22)24-14(21)9-4-3-5-10(6-9)23-7-11(16)19/h3-6,8,12H,7H2,1-2H3,(H2,16,19)(H3,17,18,20,22)
InChIKeyDULUUCSOHUZUNB-UHFFFAOYSA-N
XLogP-0.07
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 46816794
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
CID 7536967
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 7839628
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840296
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55568329
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790661
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 46795131
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate (CID 55567972) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate is CC(C)C(OC(=O)c1cccc(OCC(N)=O)c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is DULUUCSOHUZUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-8(2)12(13(20)18-15(17)22)24-14(21)9-4-3-5-10(6-9)23-7-11(16)19/h3-6,8,12H,7H2,1-2H3,(H2,16,19)(H3,17,18,20,22).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 337.33 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 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-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 55567972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).