chempirical

Isovaline

C5H11NO2CAS 595-40-4117.15 g/mol

Open in Covalent MOL file
NH2OOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C5H11NO2
Molar mass
117.15 g/mol
Exact mass
117.0790 Da
Melting point
above 260 °C
logP
0.20Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
595-40-4
SMILES
CC[C@](C)(N)C(=O)O
InChIKey
GCHPUFAZSONQIV-YFKPBYRVSA-N
InChI
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • L-Isovaline
  • Isovaline, L-
  • Butanoic acid, 2-amino-2-methyl-, (S)-
  • α-Methyl-L-α-aminobutyric acid
  • (S)-2-Amino-2-methylbutanoic acid
  • (+)-Isovaline
  • NSC 1019
  • (2S)-2-Amino-2-methylbutanoic acid

Work with Isovaline

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

Dl-isovaline465-58-7100 % similar Isovaline595-39-1100 % similar 2-Methylserine5424-29-364 % similar (2R)-2-Amino-2-methyl-4-pentenoic acid96886-56-556 % similar 2,2-Dimethylbutanoic acid595-37-954 % similar Dl-α-methylphenylalanine1132-26-953 % similar α-Methyl-D-phenylalanine17350-84-453 % similar α-Methyl-L-phenylalanine23239-35-253 % similar

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

Same formula

Trimethylglycine107-43-7 Isoamyl nitrite110-46-3 (3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol1240390-32-2 N,N-Dimethyl-1,3-dioxolan-2-amine19449-26-4 D-Norvaline2013-12-9 α-(Methylamino)isobutyric acid2566-34-9 1,1-Dimethylethyl carbamate4248-19-5 Amyl nitrite463-04-7

Elsewhere

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