[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate

C13H17NO3 — CID 11140226

IUPAC[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate
SMILESCC(C)[C@H](OC(=O)CN)C(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)13(17-11(15)8-14)12(16)10-6-4-3-5-7-10/h3-7,9,13H,8,14H2,1-2H3/t13-/m0/s1
InChIKeyXIYDRROCOPTSOJ-ZDUSSCGKSA-N
MW235.28 g/mol
LogP1.40
Rot. Bonds5

About [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate

[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate (PubChem CID 11140226) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate
PubChem CID11140226
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate
SMILESCC(C)[C@H](OC(=O)CN)C(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)13(17-11(15)8-14)12(16)10-6-4-3-5-7-10/h3-7,9,13H,8,14H2,1-2H3/t13-/m0/s1
InChIKeyXIYDRROCOPTSOJ-ZDUSSCGKSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate (CID 11140226) is [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate is CC(C)[C@H](OC(=O)CN)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate?
The InChIKey is XIYDRROCOPTSOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)13(17-11(15)8-14)12(16)10-6-4-3-5-7-10/h3-7,9,13H,8,14H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate?
[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate is sourced from PubChem (CID 11140226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).