chempirical

Ndi-010976

C28H31N3O8SCAS 1434635-54-7569.63 g/mol

Open in Covalent MOL file
SONONOOOOOHNO
Carboxylic acidEther

Properties

Molecular formula
C28H31N3O8S
Molar mass
569.63 g/mol
Exact mass
569.1832 Da
logP
3.95Crippen estimate
Polar surface area
135.0 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
9
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
1434635-54-7
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
InChIKey
ZZWWXIBKLBMSCS-FQEVSTJZSA-N
InChI
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Firsocostat

Work with Ndi-010976

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

Nd-6461434639-57-285 % similar (βR)-2-Methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]benzeneethanol1434652-66-035 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook