S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

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 1.46 ALOGPS
logS -4.1 ALOGPS
Water Solubility 3.96e-02 g/l ALOGPS
logP 1.11 ChemAxon
IUPAC Name [(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphonic acid ChemAxon
Traditional IUPAC Name (3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphonic acid ChemAxon
Molecular Weight 484.544 ChemAxon
Monoisotopic Weight 484.200823372 ChemAxon
SMILES [H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)C(C)(C)COP(O)(O)=O ChemAxon
Molecular Formula C19H37N2O8PS ChemAxon
InChI InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1 ChemAxon
InChIKey InChIKey=JIQRMRIKUIPMRV-QGZVFWFLSA-N ChemAxon
Polar Surface Area (PSA) 162.26 ChemAxon
Refractivity 118.68 ChemAxon
Polarizability 50.77 ChemAxon
Rotatable Bond Count 18 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 1.79 ChemAxon
pKa (strongest basic) -1.5 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Actinorhodin polyketide synthase acyl carrier protein : in Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)