methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate

C17H19NO3 — CID 57157888

IUPACmethyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)cc1Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-21-17(20)16(18)11-13-7-8-15(19)10-14(13)9-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11,18H2,1H3/t16-/m0/s1
InChIKeyAEFOIWPDOUOKNG-INIZCTEOSA-N
MW285.34 g/mol
LogP2.03
Rot. Bonds5

About methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate

methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate (PubChem CID 57157888) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate
PubChem CID57157888
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)cc1Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-21-17(20)16(18)11-13-7-8-15(19)10-14(13)9-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11,18H2,1H3/t16-/m0/s1
InChIKeyAEFOIWPDOUOKNG-INIZCTEOSA-N
XLogP2.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57182891
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl 2-amino-3-(2-methyl-4-phenylphenyl)propanoate
CID 174643019
methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate
CID 170884541
methyl 2-amino-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 54768230

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate (CID 57157888) is methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(O)cc1Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate?
The InChIKey is AEFOIWPDOUOKNG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-17(20)16(18)11-13-7-8-15(19)10-14(13)9-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11,18H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate?
methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate has a molecular weight of 285.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57157888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).