Acetylvaline

C7H13NO3CAS 96-81-1159.18 g/mol

Open in Covalent MOL file
ONHOHO
Carboxylic acid

Properties

Molecular formula
C7H13NO3
Molar mass
159.18 g/mol
Exact mass
159.0895 Da
Melting point
144–146 °C
logP
1.07Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
96-81-1
SMILES
CC(O)=N[C@H](C(=O)O)C(C)C
InChIKey
IHYJTAOFMMMOPX-LURJTMIESA-N
InChI
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • L-Valine, N-acetyl-
  • Valine, N-acetyl-, L-
  • N-Acetyl-L-valine
  • N-Acetylvaline
  • L-N-Acetylvaline
  • (S)-2-Acetamido-3-methylbutanoic acid
  • (2S)-2-Acetamido-3-methylbutanoic acid

Work with Acetylvaline

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-Acetyl-D-valine17916-88-0Enantiomer N-Acetylvaline3067-19-4Stereo not defined

Similar compounds

N-Acetyl-L-isoleucine3077-46-162 % similar N-Acetylalanine1115-69-160 % similar N-Acetyl-D-alanine19436-52-360 % similar N-Acetyl-L-alanine97-69-860 % similar N-(Methoxycarbonyl)-L-valine74761-42-556 % similar Glycyl-L-valine1963-21-954 % similar N-(2-Chloroacetyl)-L-valine2279-16-554 % similar Glycyl-DL-valine2325-17-954 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl morpholine-2-carboxylate107904-06-3 Isovalerylglycine16284-60-9 3-Morpholin-4-yl-propionic acid4497-04-5 4'-Tetrahydropyranylglycine53284-84-7 N-Formyl-L-leucine6113-61-7 2-Acetamidopentanoic acid7682-15-7

Elsewhere

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