methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate

C11H16N2O3 — CID 171256915

IUPACmethyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1c(C)ccc(N)c1O
InChIInChI=1S/C11H16N2O3/c1-6-3-4-7(12)11(15)10(6)8(13)5-9(14)16-2/h3-4,8,15H,5,12-13H2,1-2H3/t8-/m1/s1
InChIKeyODPHLGCBZCHJRU-MRVPVSSYSA-N
MW224.26 g/mol
LogP0.85
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate

methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate (PubChem CID 171256915) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
PubChem CID171256915
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1c(C)ccc(N)c1O
InChIInChI=1S/C11H16N2O3/c1-6-3-4-7(12)11(15)10(6)8(13)5-9(14)16-2/h3-4,8,15H,5,12-13H2,1-2H3/t8-/m1/s1
InChIKeyODPHLGCBZCHJRU-MRVPVSSYSA-N
XLogP0.85
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
CID 171253064
methyl (2R)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetate
CID 171253569
2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
CID 171258179
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate (CID 171256915) is methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate is COC(=O)C[C@@H](N)c1c(C)ccc(N)c1O.
What is the InChIKey of methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate?
The InChIKey is ODPHLGCBZCHJRU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-6-3-4-7(12)11(15)10(6)8(13)5-9(14)16-2/h3-4,8,15H,5,12-13H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate?
methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate is sourced from PubChem (CID 171256915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).