tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate

C15H21NO3 — CID 102233741

IUPACtert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
SMILESCC(=O)[C@@](N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-11(17)15(16,13(18)19-14(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10,16H2,1-4H3/t15-/m0/s1
InChIKeyMHKSUDYMEFTMRZ-HNNXBMFYSA-N
MW263.34 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate

tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate (PubChem CID 102233741) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
PubChem CID102233741
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
SMILESCC(=O)[C@@](N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-11(17)15(16,13(18)19-14(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10,16H2,1-4H3/t15-/m0/s1
InChIKeyMHKSUDYMEFTMRZ-HNNXBMFYSA-N
XLogP1.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
CID 46854505
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 170438591
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate (CID 102233741) is tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate is CC(=O)[C@@](N)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate?
The InChIKey is MHKSUDYMEFTMRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(17)15(16,13(18)19-14(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10,16H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate?
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate has a molecular weight of 263.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate is sourced from PubChem (CID 102233741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).