propan-2-yl N-[(1S)-2-methyl-1-{[1-(4-methylphenyl)ethyl]carbamoyl}propyl]carbamate

• ChemBase ID: 171736
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1c(ccc(c1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C)C
• Canonical SMILES: CC(OC(=O)N[C@H](C(=O)NC(c1ccc(cc1)C)C)C(C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
• InChIKey: NWUWYYSKZYIQAE-WMCAAGNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[(1S)-2-methyl-1-{[1-(4-methylphenyl)ethyl]carbamoyl}propyl]carbamate
• IUPAC Traditional name: isopropyl N-[(1S)-2-methyl-1-{[1-(4-methylphenyl)ethyl]carbamoyl}propyl]carbamate
• Synonyms: N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamic Acid 1-Methylethyl Ester; Fencaramid; SZX 0722; Iprovalicarb

Database IDs

• CAS Number: 140923-17-7
• PubChem SID: 164227646
• PubChem CID: 10958189

CALCULATED PROPERTIES

• Acid pKa: 13.767288
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5915077
• LogD (pH = 7.4): 3.5915074
• Log P: 3.5915077
• Molar Refractivity: 90.5192 cm^3
• Polarizability: 35.455753 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I747500

Iprovalicarb is a systematic fungicide. Iprovalicarb is used for the control of pathogenic fungi from the oomycetes class in grapes, potatoes, tomatoes and other crops.

REFERENCES

• Stubler, D. et al.: Pflanzensch.-Nach. Bay., 52, 33 (1999)
• Stenzel, K. et al.: Bright. Crop Prot. Conf. Pests Dis., 2, 367 (1999)