propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate

C15H19NO4 — CID 24864253

IUPACpropan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(NC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)20-14(19)15(4,11(3)17)16-13(18)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,16,18)
InChIKeyKNWBRPBFRKMLQJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.72
Rot. Bonds5

About propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate

propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate (PubChem CID 24864253) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
PubChem CID24864253
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namepropan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(NC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)20-14(19)15(4,11(3)17)16-13(18)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,16,18)
InChIKeyKNWBRPBFRKMLQJ-UHFFFAOYSA-N
XLogP1.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
N-[(2S)-3-oxo-2-phenylbutan-2-yl]benzamide
CID 101078744
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
methyl (2S,3S)-2-benzamido-3-ethoxy-2-methylbutanoate
CID 101027737
methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
CID 15562203
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
N-[(2S)-2-amino-1-oxopropan-2-yl]benzamide
CID 174758628

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate?
The IUPAC name of propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate (CID 24864253) is propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate?
The canonical SMILES for propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate is CC(=O)C(C)(NC(=O)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate?
The InChIKey is KNWBRPBFRKMLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)20-14(19)15(4,11(3)17)16-13(18)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,16,18).
What are the key properties of propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate?
propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate has a molecular weight of 277.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate is sourced from PubChem (CID 24864253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).