propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate

C14H18N2O4 — CID 166005196

IUPACpropyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate
SMILESCCCOC(=O)C(C)(NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C14H18N2O4/c1-3-9-20-13(19)14(2,12(15)18)16-11(17)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZJLPQLNOSNXHGQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.61
Rot. Bonds6

About propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate

propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate (PubChem CID 166005196) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate
PubChem CID166005196
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namepropyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate
SMILESCCCOC(=O)C(C)(NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C14H18N2O4/c1-3-9-20-13(19)14(2,12(15)18)16-11(17)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZJLPQLNOSNXHGQ-UHFFFAOYSA-N
XLogP0.61
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-methyl-2-(phenylformamido)but-2-enoate
CID 9550229
Cyanomethyl 2-benzamidopropanoate
CID 21323655
(N-Benzoyl)glycylglycine methyl ester
CID 294885
methyl N-benzoylvalylvalinate
CID 2956182
methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate
CID 5459692
N-Benzoyl-l-alanine ethyl ester
CID 6995527
cyanomethyl (2S)-2-benzamidopropanoate
CID 7571811
Diethyl benzamidomalonate
CID 66790
(2S)-2-acetamido-N-[(4-formylphenyl)methyl]-3-methoxypropanamide
CID 45486367
(2R)-2-acetamido-N-[(4-formylphenyl)methyl]-3-methoxypropanamide
CID 45486397
2-(Benzoylamino)-2-methylmalonic acid
CID 274179
Butyl 2-benzamidoacetate
CID 14046801

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate?
The IUPAC name of propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate (CID 166005196) is propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate.
What is the SMILES notation for propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate?
The canonical SMILES for propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate is CCCOC(=O)C(C)(NC(=O)c1ccccc1)C(N)=O.
What is the InChIKey of propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate?
The InChIKey is ZJLPQLNOSNXHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-9-20-13(19)14(2,12(15)18)16-11(17)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate?
propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate has a molecular weight of 278.31 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate is sourced from PubChem (CID 166005196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).