methyl (3R)-4-amino-3-benzyl-4-oxobutanoate

C12H15NO3 — CID 170449979

IUPACmethyl (3R)-4-amino-3-benzyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C12H15NO3/c1-16-11(14)8-10(12(13)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)/t10-/m1/s1
InChIKeyLAMAGVUPARFOPL-SNVBAGLBSA-N
MW221.26 g/mol
LogP0.89
Rot. Bonds5

About methyl (3R)-4-amino-3-benzyl-4-oxobutanoate

methyl (3R)-4-amino-3-benzyl-4-oxobutanoate (PubChem CID 170449979) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (3R)-4-amino-3-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-amino-3-benzyl-4-oxobutanoate
PubChem CID170449979
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (3R)-4-amino-3-benzyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C12H15NO3/c1-16-11(14)8-10(12(13)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)/t10-/m1/s1
InChIKeyLAMAGVUPARFOPL-SNVBAGLBSA-N
XLogP0.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
diethyl (2S)-2-benzylbutanedioate
CID 24748926
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(2R)-2-[(4-phenylphenyl)methyl]butanediamide
CID 154379119
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-amino-3-benzyl-4-oxobutanoate?
The IUPAC name of methyl (3R)-4-amino-3-benzyl-4-oxobutanoate (CID 170449979) is methyl (3R)-4-amino-3-benzyl-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-4-amino-3-benzyl-4-oxobutanoate?
The canonical SMILES for methyl (3R)-4-amino-3-benzyl-4-oxobutanoate is COC(=O)C[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of methyl (3R)-4-amino-3-benzyl-4-oxobutanoate?
The InChIKey is LAMAGVUPARFOPL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-11(14)8-10(12(13)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)/t10-/m1/s1.
What are the key properties of methyl (3R)-4-amino-3-benzyl-4-oxobutanoate?
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate has a molecular weight of 221.26 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-amino-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 170449979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).