Isovaline

C5H11NO2CAS 595-39-1117.15 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
316.5 °C
Boiling point
170–175 °C (at 15 Torr)
logP
0.20Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
595-39-1
SMILES
CCC(C)(N)C(=O)O
InChIKey
GCHPUFAZSONQIV-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)

Weigh it out

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

Names and synonyms

8 names
  • DL-Isovaline
  • Dl-2-Amino-2-methylbutyric acid
  • DL-α-Ethylalanine
  • DL-α-Amino-α-methylbutyric acid
  • Alanine, 2-ethyl-
  • 2-Amino-2-methylbutanoic acid
  • 2-Amino-2-methylbutyric acid
  • 2-Azaniumyl-2-methylbutanoate

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.

Isovaline595-40-4Defined stereoisomer D-Isovaline3059-97-0Defined stereoisomer DL-Isovaline465-58-7

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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