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

C11H12N2O2 — CID 54189157

IUPACcyanomethyl (2S)-2-amino-3-phenylpropanoate
SMILESN#CCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C11H12N2O2/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,7-8,13H2/t10-/m0/s1
InChIKeyPHGUWORRLGKHCK-JTQLQIEISA-N
MW204.23 g/mol
LogP0.62
Rot. Bonds4

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

cyanomethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 54189157) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is cyanomethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID54189157
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namecyanomethyl (2S)-2-amino-3-phenylpropanoate
SMILESN#CCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C11H12N2O2/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,7-8,13H2/t10-/m0/s1
InChIKeyPHGUWORRLGKHCK-JTQLQIEISA-N
XLogP0.62
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
CID 175525029
CID 175525029
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
2-oxoethyl (2S)-2-amino-3-phenylpropanoate
CID 91086101
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of cyanomethyl (2S)-2-amino-3-phenylpropanoate (CID 54189157) is cyanomethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for cyanomethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for cyanomethyl (2S)-2-amino-3-phenylpropanoate is N#CCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of cyanomethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is PHGUWORRLGKHCK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O2/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,7-8,13H2/t10-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-amino-3-phenylpropanoate?
cyanomethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 204.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 54189157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).