methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate

C15H21NO4 — CID 87040329

IUPACmethyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C15H21NO4/c1-10-7-11(2)9-13(8-10)20-6-5-14(17)16-12(3)15(18)19-4/h7-9,12H,5-6H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyAXBIHBQXIXUENG-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.75
Rot. Bonds6

About methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate

methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate (PubChem CID 87040329) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
PubChem CID87040329
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C15H21NO4/c1-10-7-11(2)9-13(8-10)20-6-5-14(17)16-12(3)15(18)19-4/h7-9,12H,5-6H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyAXBIHBQXIXUENG-LBPRGKRZSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 61344778
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
3-(3,5-dimethylphenoxy)-N-(2-hydroxypropyl)propanamide
CID 43418206
methyl 2-[3-(2-methylphenoxy)propanoylamino]propanoate
CID 60638161
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid
CID 62695722
3-(3,5-dimethylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103855945
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
N-tert-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 60731427
N-(1-amino-2-methylpropan-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 110834140

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate (CID 87040329) is methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCOc1cc(C)cc(C)c1.
What is the InChIKey of methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
The InChIKey is AXBIHBQXIXUENG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-7-11(2)9-13(8-10)20-6-5-14(17)16-12(3)15(18)19-4/h7-9,12H,5-6H2,1-4H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate is sourced from PubChem (CID 87040329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).