methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate

C13H19NO4 — CID 155019850

IUPACmethyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)C(OC)c1ccc(OC)c(C)c1
InChIInChI=1S/C13H19NO4/c1-8-7-9(5-6-10(8)16-2)12(17-3)11(14)13(15)18-4/h5-7,11-12H,14H2,1-4H3/t11-,12?/m0/s1
InChIKeyCGCJXLWYMUAQIB-PXYINDEMSA-N
MW253.30 g/mol
LogP1.19
Rot. Bonds5

About methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate

methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate (PubChem CID 155019850) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate
PubChem CID155019850
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)C(OC)c1ccc(OC)c(C)c1
InChIInChI=1S/C13H19NO4/c1-8-7-9(5-6-10(8)16-2)12(17-3)11(14)13(15)18-4/h5-7,11-12H,14H2,1-4H3/t11-,12?/m0/s1
InChIKeyCGCJXLWYMUAQIB-PXYINDEMSA-N
XLogP1.19
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-2-(4-methoxy-3-methylphenyl)acetate;hydrochloride
CID 171233347
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
3-amino-3-(4-methoxy-3-methylphenyl)propanehydrazide
CID 116848729
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
2-(4-methoxy-3-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 55039856
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 96622534
5-hydroxy-5-(4-methoxy-3-methylphenyl)pentanamide
CID 112510105
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-amine
CID 43379636
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one
CID 64719160

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate (CID 155019850) is methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate is COC(=O)[C@@H](N)C(OC)c1ccc(OC)c(C)c1.
What is the InChIKey of methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate?
The InChIKey is CGCJXLWYMUAQIB-PXYINDEMSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-7-9(5-6-10(8)16-2)12(17-3)11(14)13(15)18-4/h5-7,11-12H,14H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate?
methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate is sourced from PubChem (CID 155019850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).