methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate

C15H20N2O5 — CID 91157706

IUPACmethyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate
SMILESCOC(=O)C(NC(=O)[C@@](N)(Cc1ccccc1)C(C)=O)OC
InChIInChI=1S/C15H20N2O5/c1-10(18)15(16,9-11-7-5-4-6-8-11)14(20)17-12(21-2)13(19)22-3/h4-8,12H,9,16H2,1-3H3,(H,17,20)/t12?,15-/m1/s1
InChIKeyIXKBNNOERHMHBW-WPZCJLIBSA-N
MW308.33 g/mol
LogP-0.22
Rot. Bonds7

About methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate

methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate (PubChem CID 91157706) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate
PubChem CID91157706
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate
SMILESCOC(=O)C(NC(=O)[C@@](N)(Cc1ccccc1)C(C)=O)OC
InChIInChI=1S/C15H20N2O5/c1-10(18)15(16,9-11-7-5-4-6-8-11)14(20)17-12(21-2)13(19)22-3/h4-8,12H,9,16H2,1-3H3,(H,17,20)/t12?,15-/m1/s1
InChIKeyIXKBNNOERHMHBW-WPZCJLIBSA-N
XLogP-0.22
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate with MolForge

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Related Compounds

dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate
CID 57208458
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
methyl 2-benzyl-3-oxobutanoate
CID 10679785
benzoic acid;1,1-dimethoxy-2-phenylethanamine
CID 70260475
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
3-benzyl-3-dimethylsilyloxy-4,4-dimethylpentan-2-one
CID 174598655
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate?
The IUPAC name of methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate (CID 91157706) is methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate.
What is the SMILES notation for methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate?
The canonical SMILES for methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate is COC(=O)C(NC(=O)[C@@](N)(Cc1ccccc1)C(C)=O)OC.
What is the InChIKey of methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate?
The InChIKey is IXKBNNOERHMHBW-WPZCJLIBSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-10(18)15(16,9-11-7-5-4-6-8-11)14(20)17-12(21-2)13(19)22-3/h4-8,12H,9,16H2,1-3H3,(H,17,20)/t12?,15-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate?
methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate has a molecular weight of 308.33 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-amino-2-benzyl-3-oxobutanoyl]amino]-2-methoxyacetate is sourced from PubChem (CID 91157706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).