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

C11H13NO3 — CID 91086101

IUPAC2-oxoethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCC=O
InChIInChI=1S/C11H13NO3/c12-10(11(14)15-7-6-13)8-9-4-2-1-3-5-9/h1-6,10H,7-8,12H2/t10-/m0/s1
InChIKeyVGJYWIWUYPBHDB-JTQLQIEISA-N
MW207.23 g/mol
LogP0.30
Rot. Bonds5

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

2-oxoethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 91086101) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-oxoethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-oxoethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID91086101
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-oxoethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCC=O
InChIInChI=1S/C11H13NO3/c12-10(11(14)15-7-6-13)8-9-4-2-1-3-5-9/h1-6,10H,7-8,12H2/t10-/m0/s1
InChIKeyVGJYWIWUYPBHDB-JTQLQIEISA-N
XLogP0.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
CID 175525029
CID 175525029
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
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-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
(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
CID 87600839
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 2-oxoethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-oxoethyl (2S)-2-amino-3-phenylpropanoate (CID 91086101) is 2-oxoethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-oxoethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-oxoethyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCC=O.
What is the InChIKey of 2-oxoethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is VGJYWIWUYPBHDB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO3/c12-10(11(14)15-7-6-13)8-9-4-2-1-3-5-9/h1-6,10H,7-8,12H2/t10-/m0/s1.
What are the key properties of 2-oxoethyl (2S)-2-amino-3-phenylpropanoate?
2-oxoethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 207.23 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 91086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).