3-Methyl-D-isovaline

C₆H₁₃NO₂CAS 53940-82-2131.17 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₆H₁₃NO₂
Molar mass: 131.17 g/mol
Exact mass: 131.0946 Da
logP: 0.44Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: Rin SMILES atom order

Hazards

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

Identifiers

CAS number

53940-82-2

SMILES

CC(C)[C@](C)(C(=O)O)N

InChIKey

GPYTYOMSQHBYTK-ZCFIWIBFSA-N

InChI

InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m1/s1

Weigh it out

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

Names and synonyms

1 names

H-Alpha-me-D-val-oh

Work with 3-Methyl-D-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.

L-α-Methylvaline53940-83-3Enantiomer

Similar compounds

2-Amino-2,3-dimethylbutyramide40963-14-255 % similar 2-Aminoisobutyric acid62-57-746 % similar Dimethylmalonic acid595-46-041 % similar Pivalic acid75-98-941 % similar 2-Methyl-L-serine16820-18-139 % similar D-Isovaline3059-97-039 % similar DL-Isovaline465-58-739 % similar 2-Methylserine5424-29-339 % similar

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

Same formula

Dimethylaminoethyl acetate1421-89-2 L-Alloisoleucine1509-34-8 D-Alloisoleucine1509-35-9 tert-Butyl methylcarbamate16066-84-5 L-tert-Leucine20859-02-3 N-Methyl-L-valine2480-23-1 D-tert-Leucine26782-71-8 D-Isoleucine319-78-8

Elsewhere

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