methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate

C16H23NO4 — CID 40938621

IUPACmethyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)COc1c(C)cccc1C)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)14(16(19)20-5)17-13(18)9-21-15-11(3)7-6-8-12(15)4/h6-8,10,14H,9H2,1-5H3,(H,17,18)/t14-/m1/s1
InChIKeyIDMOKYANVIXZCR-CQSZACIVSA-N
MW293.36 g/mol
LogP2.00
Rot. Bonds6

About methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate

methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 40938621) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID40938621
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)COc1c(C)cccc1C)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)14(16(19)20-5)17-13(18)9-21-15-11(3)7-6-8-12(15)4/h6-8,10,14H,9H2,1-5H3,(H,17,18)/t14-/m1/s1
InChIKeyIDMOKYANVIXZCR-CQSZACIVSA-N
XLogP2.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylphenoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79247450
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate
CID 55943159
methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate
CID 118985854
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 47112988
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]oxyacetamide
CID 112550753
2-(2,6-dimethylphenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103941067
2-[2-(hydroxymethyl)-6-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 112612258
methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 17393717
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 115957680

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (CID 40938621) is methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)COc1c(C)cccc1C)C(C)C.
What is the InChIKey of methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is IDMOKYANVIXZCR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)14(16(19)20-5)17-13(18)9-21-15-11(3)7-6-8-12(15)4/h6-8,10,14H,9H2,1-5H3,(H,17,18)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 40938621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).