methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate

C12H15NO3 — CID 10933012

IUPACmethyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C12H15NO3/c1-12(10(13)14,11(15)16-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,14)/t12-/m0/s1
InChIKeyGTYCVOYDDAIUDI-LBPRGKRZSA-N
MW221.26 g/mol
LogP0.89
Rot. Bonds4

About methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate

methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate (PubChem CID 10933012) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
PubChem CID10933012
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C12H15NO3/c1-12(10(13)14,11(15)16-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,14)/t12-/m0/s1
InChIKeyGTYCVOYDDAIUDI-LBPRGKRZSA-N
XLogP0.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate (CID 10933012) is methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate is COC(=O)[C@@](C)(Cc1ccccc1)C(N)=O.
What is the InChIKey of methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate?
The InChIKey is GTYCVOYDDAIUDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(10(13)14,11(15)16-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,14)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate?
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate has a molecular weight of 221.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate is sourced from PubChem (CID 10933012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).