2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Beta amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 1.32 ALOGPS
logS -4.9 ALOGPS
Water Solubility 4.20e-03 g/l ALOGPS
logP 2.02 ChemAxon
IUPAC Name (2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid ChemAxon
Traditional IUPAC Name (2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid ChemAxon
Molecular Weight 335.4809 ChemAxon
Monoisotopic Weight 335.246043927 ChemAxon
SMILES [H][C@@](C)(CC[C@]([H])(N)[C@]([H])(C)C(O)=O)C[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC ChemAxon
Molecular Formula C20H33NO3 ChemAxon
InChI InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1 ChemAxon
InChIKey InChIKey=SWTFXINHZPXNOX-DZBHQSCQSA-N ChemAxon
Polar Surface Area (PSA) 72.55 ChemAxon
Refractivity 97.36 ChemAxon
Polarizability 39.68 ChemAxon
Rotatable Bond Count 11 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 4.1 ChemAxon
pKa (strongest basic) 10.59 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Serine/threonine-protein phosphatase PP1-alpha catalytic subunit : in Human
  • Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform : in Human
  • Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform : in Human
  • Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform : in Human
  • Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform : in Human