tert-butyl 2-amino-3-oxo-2-phenylpropanoate

C13H17NO3 — CID 154963550

IUPACtert-butyl 2-amino-3-oxo-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(N)(C=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-12(2,3)17-11(16)13(14,9-15)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
InChIKeyBYZGGRDZIFCJIK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.38
Rot. Bonds3

About tert-butyl 2-amino-3-oxo-2-phenylpropanoate

tert-butyl 2-amino-3-oxo-2-phenylpropanoate (PubChem CID 154963550) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl 2-amino-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-oxo-2-phenylpropanoate
PubChem CID154963550
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 2-amino-3-oxo-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(N)(C=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-12(2,3)17-11(16)13(14,9-15)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
InChIKeyBYZGGRDZIFCJIK-UHFFFAOYSA-N
XLogP1.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-naphthalen-2-yl-3-oxopropanoic acid
CID 57348993
tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
CID 67941966
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-oxo-2-phenylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-oxo-2-phenylpropanoate (CID 154963550) is tert-butyl 2-amino-3-oxo-2-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-oxo-2-phenylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-oxo-2-phenylpropanoate is CC(C)(C)OC(=O)C(N)(C=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-amino-3-oxo-2-phenylpropanoate?
The InChIKey is BYZGGRDZIFCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-12(2,3)17-11(16)13(14,9-15)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-oxo-2-phenylpropanoate?
tert-butyl 2-amino-3-oxo-2-phenylpropanoate has a molecular weight of 235.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 154963550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).