methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate

C11H14N2O3 — CID 134588871

IUPACmethyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
SMILESCOC(=O)[C@](N)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C11H14N2O3/c1-16-10(15)11(13,9(12)14)7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H2,12,14)/t11-/m0/s1
InChIKeyHLXFPISTIPGYED-NSHDSACASA-N
MW222.24 g/mol
LogP-0.42
Rot. Bonds4

About methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate

methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate (PubChem CID 134588871) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
PubChem CID134588871
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
SMILESCOC(=O)[C@](N)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C11H14N2O3/c1-16-10(15)11(13,9(12)14)7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H2,12,14)/t11-/m0/s1
InChIKeyHLXFPISTIPGYED-NSHDSACASA-N
XLogP-0.42
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
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 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
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 methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate?
The IUPAC name of methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate (CID 134588871) is methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate?
The canonical SMILES for methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate is COC(=O)[C@](N)(Cc1ccccc1)C(N)=O.
What is the InChIKey of methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate?
The InChIKey is HLXFPISTIPGYED-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-10(15)11(13,9(12)14)7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H2,12,14)/t11-/m0/s1.
What are the key properties of methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate?
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate has a molecular weight of 222.24 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate is sourced from PubChem (CID 134588871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).