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

C12H17NO2 — CID 10443006

IUPACethyl (2S)-2-amino-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(N)Cc1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10/h4-8H,3,9,13H2,1-2H3/t12-/m0/s1
InChIKeyXKINIYKYOMQSRO-LBPRGKRZSA-N
MW207.27 g/mol
LogP1.51
Rot. Bonds4

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

ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate (PubChem CID 10443006) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-methyl-3-phenylpropanoate
PubChem CID10443006
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl (2S)-2-amino-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(N)Cc1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10/h4-8H,3,9,13H2,1-2H3/t12-/m0/s1
InChIKeyXKINIYKYOMQSRO-LBPRGKRZSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate (CID 10443006) is ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate is CCOC(=O)[C@@](C)(N)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
The InChIKey is XKINIYKYOMQSRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10/h4-8H,3,9,13H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate?
ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10443006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).