tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C15H23NO3 — CID 138718458

IUPACtert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-9-6-11(17)7-10(2)12(9)8-13(16)14(18)19-15(3,4)5/h6-7,13,17H,8,16H2,1-5H3/t13-/m0/s1
InChIKeyIWVWLKVFOYHSBU-ZDUSSCGKSA-N
MW265.35 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 138718458) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
PubChem CID138718458
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-9-6-11(17)7-10(2)12(9)8-13(16)14(18)19-15(3,4)5/h6-7,13,17H,8,16H2,1-5H3/t13-/m0/s1
InChIKeyIWVWLKVFOYHSBU-ZDUSSCGKSA-N
XLogP2.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158
(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 173042464
ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
CID 170885118
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methylamino]-1-oxopropan-2-yl]carbamate
CID 20749450
tert-butyl 2-amino-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 83224637
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
CID 18611880
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 138718458) is tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The InChIKey is IWVWLKVFOYHSBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9-6-11(17)7-10(2)12(9)8-13(16)14(18)19-15(3,4)5/h6-7,13,17H,8,16H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 265.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 138718458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).