methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate

C17H25NO4 — CID 86977054

IUPACmethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)COc1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C17H25NO4/c1-6-11(2)16(17(20)21-5)18-15(19)10-22-14-8-7-12(3)13(4)9-14/h7-9,11,16H,6,10H2,1-5H3,(H,18,19)
InChIKeyYVZWHGPDWFRRJP-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate

methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate (PubChem CID 86977054) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
PubChem CID86977054
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)COc1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C17H25NO4/c1-6-11(2)16(17(20)21-5)18-15(19)10-22-14-8-7-12(3)13(4)9-14/h7-9,11,16H,6,10H2,1-5H3,(H,18,19)
InChIKeyYVZWHGPDWFRRJP-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate
CID 112791594
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43405748
3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]pentanamide
CID 78773340
N-[(2S)-1-aminopropan-2-yl]-2-(3,4-dimethylphenoxy)acetamide;hydrochloride
CID 120507366
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 8750759
methyl (2R,3S)-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229423
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
2-(3,4-dimethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326919
2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 35891231
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate (CID 86977054) is methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)COc1ccc(C)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate?
The InChIKey is YVZWHGPDWFRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-11(2)16(17(20)21-5)18-15(19)10-22-14-8-7-12(3)13(4)9-14/h7-9,11,16H,6,10H2,1-5H3,(H,18,19).
What are the key properties of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate has a molecular weight of 307.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 86977054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).