methyl (2S)-2-amino-2-methyl-3-phenylpropanoate

C11H15NO2 — CID 736309

IUPACmethyl (2S)-2-amino-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(N)Cc1ccccc1
InChIInChI=1S/C11H15NO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8,12H2,1-2H3/t11-/m0/s1
InChIKeyDAOFJPZFGBKAMZ-NSHDSACASA-N
MW193.25 g/mol
LogP1.12
Rot. Bonds3

About methyl (2S)-2-amino-2-methyl-3-phenylpropanoate

methyl (2S)-2-amino-2-methyl-3-phenylpropanoate (PubChem CID 736309) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-methyl-3-phenylpropanoate
PubChem CID736309
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl (2S)-2-amino-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(N)Cc1ccccc1
InChIInChI=1S/C11H15NO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8,12H2,1-2H3/t11-/m0/s1
InChIKeyDAOFJPZFGBKAMZ-NSHDSACASA-N
XLogP1.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-amino-2-methyl-3-phenylpropanoate (CID 736309) is methyl (2S)-2-amino-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-amino-2-methyl-3-phenylpropanoate is COC(=O)[C@@](C)(N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
The InChIKey is DAOFJPZFGBKAMZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8,12H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
methyl (2S)-2-amino-2-methyl-3-phenylpropanoate has a molecular weight of 193.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 736309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).