tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate

C14H21NO4 — CID 58545613

IUPACtert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CC(N)C(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)10(15)7-9-5-6-11(16)12(8-9)18-4/h5-6,8,10,16H,7,15H2,1-4H3
InChIKeyQVNRMFXOFXPAGW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate

tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 58545613) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID58545613
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CC(N)C(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)10(15)7-9-5-6-11(16)12(8-9)18-4/h5-6,8,10,16H,7,15H2,1-4H3
InChIKeyQVNRMFXOFXPAGW-UHFFFAOYSA-N
XLogP1.61
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
CID 167725207
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
4-[2-(hydroxyamino)propyl]-2-methoxyphenol
CID 45091599
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 58545613) is tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate is COc1cc(CC(N)C(=O)OC(C)(C)C)ccc1O.
What is the InChIKey of tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is QVNRMFXOFXPAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)10(15)7-9-5-6-11(16)12(8-9)18-4/h5-6,8,10,16H,7,15H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate?
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 267.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 58545613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).