Benzoyl-dl-valine

C₁₂H₁₅NO₃CAS 2901-80-6221.26 g/mol

Open in Covalent MOL file

Amide Carboxylic acid

Properties

Molecular formula: C₁₂H₁₅NO₃
Molar mass: 221.26 g/mol
Exact mass: 221.1052 Da
logP: 1.53Crippen estimate
Polar surface area: 66.4 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

2901-80-6

SMILES

CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1

InChIKey

MIYQNOPLWKCHED-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)

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Names and synonyms

1 names

3-Methyl-2-(phenylformamido)butanoic acid

Work with Benzoyl-dl-valine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cbz-D-valine1685-33-256 % similar (+)-cis-2-Benzamidocyclohexanecarboxylic acid26685-82-552 % similar (-)-cis-2-Benzamidocyclohexanecarboxylic acid26693-55-052 % similar Bz-glu-oh6094-36-651 % similar N-Benzoyl-L-threonine methyl ester79893-89-350 % similar Fmoc-D-valine84624-17-949 % similar Gly-D-val10521-49-049 % similar 3-Methyl-2-phenylbutanoic acid3508-94-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(R)-(-)-1-CBZ-3-pyrrolidinol100858-33-1 Benzyl (1-(hydroxymethyl)cyclopropyl)carbamate103500-22-7 N-(4-Ethoxyphenyl)-3-oxobutanamide122-82-7 Carbofuran1563-66-2 Metaxalone1665-48-1 2-Acetyl-4-butyramidophenol40188-45-2 4-(Morpholin-4-ium-4-ylmethyl)benzoate62642-62-0 Morpholin-4-yl-phenyl-acetic acid6342-19-4

Elsewhere

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