Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Aminobenzoic acids

Organic compounds


Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP -1.2 ALOGPS
logS -2.2 ALOGPS
Water Solubility 2.29e+00 g/l ALOGPS
logP -1.6 ChemAxon
IUPAC Name 2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid ChemAxon
Traditional IUPAC Name 2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid ChemAxon
Molecular Weight 351.2464 ChemAxon
Monoisotopic Weight 351.071917691 ChemAxon
SMILES O[C@@H](CNC1=CC=CC=C1C(O)=O)[C@@H](O)[C@H](O)COP(O)(O)=O ChemAxon
Molecular Formula C12H18NO9P ChemAxon
InChI InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11+/m0/s1 ChemAxon
Polar Surface Area (PSA) 176.78 ChemAxon
Refractivity 78.56 ChemAxon
Polarizability 31.31 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) 1.75 ChemAxon
pKa (strongest basic) 1.14 ChemAxon
Physiological Charge -3 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • N-(5′-phosphoribosyl)anthranilate isomerase : in Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
  • Tryptophan biosynthesis protein TrpCF : in Escherichia coli (strain K12)