[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate

C16H22N2O5 — CID 8918373

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-9(2)14(15(20)18-16(17)21)23-13(19)8-22-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H3,17,18,20,21)/t14-/m0/s1
InChIKeyVHQDIPIUKXSJDN-AWEZNQCLSA-N
MW322.36 g/mol
LogP1.44
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 8918373) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID8918373
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-9(2)14(15(20)18-16(17)21)23-13(19)8-22-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H3,17,18,20,21)/t14-/m0/s1
InChIKeyVHQDIPIUKXSJDN-AWEZNQCLSA-N
XLogP1.44
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814595
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18287800
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791151
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525701
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840296
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844184
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 7839628
[1-(benzylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 42968779
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855728

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate (CID 8918373) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is VHQDIPIUKXSJDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9(2)14(15(20)18-16(17)21)23-13(19)8-22-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H3,17,18,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 322.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8918373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).