methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate

C16H25NO4 — CID 43452132

IUPACmethyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C16H25NO4/c1-10(2)15(16(18)21-6)17-11(3)12-7-8-13(19-4)14(9-12)20-5/h7-11,15,17H,1-6H3/t11?,15-/m0/s1
InChIKeyMCTHEGUZZJWYTB-MHTVFEQDSA-N
MW295.38 g/mol
LogP2.55
Rot. Bonds7

About methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate

methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate (PubChem CID 43452132) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
PubChem CID43452132
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C16H25NO4/c1-10(2)15(16(18)21-6)17-11(3)12-7-8-13(19-4)14(9-12)20-5/h7-11,15,17H,1-6H3/t11?,15-/m0/s1
InChIKeyMCTHEGUZZJWYTB-MHTVFEQDSA-N
XLogP2.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
2-[1-(3,4-dimethoxyphenyl)ethylamino]-N-prop-2-enylpropanamide
CID 61066639
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
methyl 2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]propanoate
CID 63366880
2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propanamide
CID 82993586
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate (CID 43452132) is methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)c1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate?
The InChIKey is MCTHEGUZZJWYTB-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10(2)15(16(18)21-6)17-11(3)12-7-8-13(19-4)14(9-12)20-5/h7-11,15,17H,1-6H3/t11?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate has a molecular weight of 295.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43452132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).