chempirical

Valienamine

C7H13NO4CAS 38231-86-6175.18 g/mol

Open in Covalent MOL file
H2NOHOHOHHO
AlcoholAlkenePrimary amine

Properties

Molecular formula
C7H13NO4
Molar mass
175.18 g/mol
Exact mass
175.0845 Da
logP
-2.67Crippen estimate
Polar surface area
106.9 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
1
Stereocentres
S, R, S, Sin SMILES atom order

Identifiers

CAS number
38231-86-6
SMILES
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
XPHOBMULWMGEBA-VZFHVOOUSA-N
InChI
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, (1S,2S,3R,6S)-
  • 4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, [1S-(1α,2β,3α,6α)]-
  • (1S,2S,3R,6S)-6-Amino-4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol
  • (+)-Valienamine

Work with Valienamine

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

3-Deazaneplanocin A hydrochloride120964-45-637 % similar Validamycin37248-47-835 % similar Glucosamine3416-24-833 % similar D-Sorbose3615-56-333 % similar Psicose551-68-833 % similar Fructose57-48-733 % similar L-Fructose7776-48-933 % similar Sorbose87-79-633 % similar

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

Same formula

Ethyl L-glutamate1119-33-1 N-[Tris(hydroxymethyl)methyl]acrylamide13880-05-2 N-(tert-Butoxycarbonyl)glycine4530-20-5 2-Aminopimelic acid627-76-9 Diethyl aminomalonate6829-40-9 N-(Methoxycarbonyl)-L-valine74761-42-5

Elsewhere

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