methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate

C13H19NO4 — CID 171247271

IUPACmethyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(OC)ccc1O
InChIInChI=1S/C13H19NO4/c1-13(2,12(16)18-4)11(14)9-7-8(17-3)5-6-10(9)15/h5-7,11,15H,14H2,1-4H3/t11-/m0/s1
InChIKeyOMQMVCXFCLXNFV-NSHDSACASA-N
MW253.30 g/mol
LogP1.60
Rot. Bonds4

About methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate (PubChem CID 171247271) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate
PubChem CID171247271
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(OC)ccc1O
InChIInChI=1S/C13H19NO4/c1-13(2,12(16)18-4)11(14)9-7-8(17-3)5-6-10(9)15/h5-7,11,15H,14H2,1-4H3/t11-/m0/s1
InChIKeyOMQMVCXFCLXNFV-NSHDSACASA-N
XLogP1.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171239452
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,5-trimethoxyphenyl)propanoate
CID 171246080
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
CID 171267542
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
1-chloro-1-(2-hydroxy-5-methoxyphenyl)propan-2-one
CID 131010117
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246663
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate (CID 171247271) is methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1cc(OC)ccc1O.
What is the InChIKey of methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is OMQMVCXFCLXNFV-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,12(16)18-4)11(14)9-7-8(17-3)5-6-10(9)15/h5-7,11,15H,14H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 253.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171247271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).