benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate

C19H21NO3 — CID 90829390

IUPACbenzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
SMILESCC(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C19H21NO3/c1-14(19(22)23-13-16-10-6-3-7-11-16)17(18(20)21)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H2,20,21)
InChIKeyDFVDDFWSJBHCBJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.71
Rot. Bonds7

About benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate

benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate (PubChem CID 90829390) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
PubChem CID90829390
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namebenzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
SMILESCC(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C19H21NO3/c1-14(19(22)23-13-16-10-6-3-7-11-16)17(18(20)21)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H2,20,21)
InChIKeyDFVDDFWSJBHCBJ-UHFFFAOYSA-N
XLogP2.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
CID 150377041
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
CID 57142158
CID 57142158
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate?
The IUPAC name of benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate (CID 90829390) is benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate.
What is the SMILES notation for benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate?
The canonical SMILES for benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate is CC(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate?
The InChIKey is DFVDDFWSJBHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(19(22)23-13-16-10-6-3-7-11-16)17(18(20)21)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H2,20,21).
What are the key properties of benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate?
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate has a molecular weight of 311.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate is sourced from PubChem (CID 90829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).