methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate

C16H21NO4 — CID 11975463

IUPACmethyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(C)CC(C)=O
InChIInChI=1S/C16H21NO4/c1-12(9-13(2)18)16(20)17(11-15(19)21-3)10-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3
InChIKeyDXRVAZZFMXGUCG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.80
Rot. Bonds7

About methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate

methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate (PubChem CID 11975463) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
PubChem CID11975463
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(C)CC(C)=O
InChIInChI=1S/C16H21NO4/c1-12(9-13(2)18)16(20)17(11-15(19)21-3)10-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3
InChIKeyDXRVAZZFMXGUCG-UHFFFAOYSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
CID 55817074
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
methyl 2-[(2-amino-2-ethylbutanoyl)-benzylamino]acetate
CID 79812574
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
CID 73195489
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate?
The IUPAC name of methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate (CID 11975463) is methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate?
The canonical SMILES for methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)C(C)CC(C)=O.
What is the InChIKey of methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate?
The InChIKey is DXRVAZZFMXGUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(9-13(2)18)16(20)17(11-15(19)21-3)10-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3.
What are the key properties of methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate?
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate has a molecular weight of 291.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate is sourced from PubChem (CID 11975463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).