methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C12H17NO3 — CID 171245774

IUPACmethyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1c(C)cc(O)cc1C
InChIInChI=1S/C12H17NO3/c1-7-4-9(14)5-8(2)12(7)10(13)6-11(15)16-3/h4-5,10,14H,6,13H2,1-3H3/t10-/m1/s1
InChIKeyHGZMJMPYUPWNRZ-SNVBAGLBSA-N
MW223.27 g/mol
LogP1.57
Rot. Bonds3

About methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 171245774) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
PubChem CID171245774
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1c(C)cc(O)cc1C
InChIInChI=1S/C12H17NO3/c1-7-4-9(14)5-8(2)12(7)10(13)6-11(15)16-3/h4-5,10,14H,6,13H2,1-3H3/t10-/m1/s1
InChIKeyHGZMJMPYUPWNRZ-SNVBAGLBSA-N
XLogP1.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
CID 116940176
methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
CID 171256915
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
CID 171258179
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 171245774) is methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is COC(=O)C[C@@H](N)c1c(C)cc(O)cc1C.
What is the InChIKey of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The InChIKey is HGZMJMPYUPWNRZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-4-9(14)5-8(2)12(7)10(13)6-11(15)16-3/h4-5,10,14H,6,13H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 171245774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).