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

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
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

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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

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.

D-Isovaline3059-97-0Enantiomer Isovaline595-39-1Stereo not defined DL-Isovaline465-58-7Stereo not defined

Similar compounds

2-Methyl-L-serine16820-18-164 % similar 2-Methylserine5424-29-364 % similar 2-Methyl-D-serine81132-44-764 % similar (R)-2-Methylcysteine hydrochloride148766-37-456 % similar (S)-2-Methylcysteine hydrochloride151062-55-456 % 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

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 (R)-2-Hydroxymethylmorpholine156925-22-3 N,N-Dimethyl-1,3-dioxolan-2-amine19449-26-4 D-Norvaline2013-12-9 trans-4-Aminotetrahydropyran-3-ol215940-92-4 Alpha-(Methylamino)isobutyric acid2566-34-9

Elsewhere

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