Metabolite Cα-NAC-TMP
- Name
- Cα-NAC-TMP
- Description
- Not Available
- Structure
Structure for Cα-NAC-TMP
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 452.51
Monoisotopic: 452.160379751 - Chemical Formula
- C19H26N5O6S
- InChI Key
- PZVPOSYGCYHAFB-ZSOXZCCMSA-N
- InChI
- InChI=1S/C19H26N5O6S/c1-19(27,24-11(8-31)17(25)26)14(10-7-22-18(21)23-16(10)20)9-5-12(28-2)15(30-4)13(6-9)29-3/h5-7,11,14,31H,8H2,1-4H3,(H,24,27)(H,25,26)(H4,20,21,22,23)/t11-,14?/m0/s1
- IUPAC Name
- [1-(2,4-diaminopyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)propanoyl]cysteine
- SMILES
- COC1=CC(=CC(OC)=C1OC)C(C1=CN=C(N)N=C1N)[C](C)(=O)N[C@@H](CS)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.61153 predictedDeepCCS 1.0 (2019) [M+H]+ 206.0071 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.36272 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0515 mg/mL ALOGPS logP 0.79 ALOGPS logS -3.9 ALOGPS Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 171.91 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 117 m3·mol-1 Chemaxon Polarizability 45.28 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon