dimethyl 2-amino-2-benzylpropanedioate

C12H15NO4 — CID 134836854

IUPACdimethyl 2-amino-2-benzylpropanedioate
SMILESCOC(=O)C(N)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-10(14)12(13,11(15)17-2)8-9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3
InChIKeyXZBNDZPTMKFYNT-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.27
Rot. Bonds4

About dimethyl 2-amino-2-benzylpropanedioate

dimethyl 2-amino-2-benzylpropanedioate (PubChem CID 134836854) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is dimethyl 2-amino-2-benzylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-amino-2-benzylpropanedioate
PubChem CID134836854
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Namedimethyl 2-amino-2-benzylpropanedioate
SMILESCOC(=O)C(N)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-10(14)12(13,11(15)17-2)8-9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3
InChIKeyXZBNDZPTMKFYNT-UHFFFAOYSA-N
XLogP0.27
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-2-benzylpropanedioate?
The IUPAC name of dimethyl 2-amino-2-benzylpropanedioate (CID 134836854) is dimethyl 2-amino-2-benzylpropanedioate.
What is the SMILES notation for dimethyl 2-amino-2-benzylpropanedioate?
The canonical SMILES for dimethyl 2-amino-2-benzylpropanedioate is COC(=O)C(N)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-amino-2-benzylpropanedioate?
The InChIKey is XZBNDZPTMKFYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-10(14)12(13,11(15)17-2)8-9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3.
What are the key properties of dimethyl 2-amino-2-benzylpropanedioate?
dimethyl 2-amino-2-benzylpropanedioate has a molecular weight of 237.26 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-2-benzylpropanedioate is sourced from PubChem (CID 134836854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).