benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride

C17H20ClNO4 — CID 70209453

IUPACbenzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
SMILESCOc1cc(CC(N)C(=O)OCc2ccccc2)ccc1O.Cl
InChIInChI=1S/C17H19NO4.ClH/c1-21-16-10-13(7-8-15(16)19)9-14(18)17(20)22-11-12-5-3-2-4-6-12;/h2-8,10,14,19H,9,11,18H2,1H3;1H
InChIKeyGOOLLOIBZFIWPG-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.44
Rot. Bonds6

About benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride

benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride (PubChem CID 70209453) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
PubChem CID70209453
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namebenzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
SMILESCOc1cc(CC(N)C(=O)OCc2ccccc2)ccc1O.Cl
InChIInChI=1S/C17H19NO4.ClH/c1-21-16-10-13(7-8-15(16)19)9-14(18)17(20)22-11-12-5-3-2-4-6-12;/h2-8,10,14,19H,9,11,18H2,1H3;1H
InChIKeyGOOLLOIBZFIWPG-UHFFFAOYSA-N
XLogP2.44
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
CID 102062435
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1-phenylbutan-2-one
CID 11989799
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride (CID 70209453) is benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride is COc1cc(CC(N)C(=O)OCc2ccccc2)ccc1O.Cl.
What is the InChIKey of benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is GOOLLOIBZFIWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.ClH/c1-21-16-10-13(7-8-15(16)19)9-14(18)17(20)22-11-12-5-3-2-4-6-12;/h2-8,10,14,19H,9,11,18H2,1H3;1H.
What are the key properties of benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 337.80 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 70209453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).