3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate

C13H17NO3 — CID 10879088

IUPAC3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate
SMILESCC(=O)C(C)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(15)10(2)17-13(16)12(14)8-11-6-4-3-5-7-11/h3-7,10,12H,8,14H2,1-2H3/t10?,12-/m0/s1
InChIKeyZNCAMHAQDIAXIP-KFJBMODSSA-N
MW235.28 g/mol
LogP1.08
Rot. Bonds5

About 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate

3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate (PubChem CID 10879088) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate
PubChem CID10879088
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate
SMILESCC(=O)C(C)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(15)10(2)17-13(16)12(14)8-11-6-4-3-5-7-11/h3-7,10,12H,8,14H2,1-2H3/t10?,12-/m0/s1
InChIKeyZNCAMHAQDIAXIP-KFJBMODSSA-N
XLogP1.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate (CID 10879088) is 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate is CC(=O)C(C)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is ZNCAMHAQDIAXIP-KFJBMODSSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)10(2)17-13(16)12(14)8-11-6-4-3-5-7-11/h3-7,10,12H,8,14H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate?
3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 235.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 10879088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).