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

• ChemBase ID: 156872
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: Cc1ccc(cc1)C(C)NC(=O)[C@@H](C(C)C)NC(=O)OC(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-/m1/s1
• InChIKey: NWUWYYSKZYIQAE-BZSJEYESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[(1R)-2-methyl-1-{[1-(4-methylphenyl)ethyl]carbamoyl}propyl]carbamate
• IUPAC Traditional name: isopropyl N-[(1R)-2-methyl-1-{[1-(4-methylphenyl)ethyl]carbamoyl}propyl]carbamate
• Synonyms: Isopropyl (S)-2-methyl-1-[1-(p-tolyl)ethylcarbamoyl]propylcarbamate; Nα-(Isopropoxycarbonyl)-N-[1-(p-tolyl)ethyl]-L-valinamide; Iprovalicarb; 丙森锌

Database IDs

• CAS Number: 140923-17-7
• MDL Number: MFCD04112614
• PubChem SID: 24860221; 162251009
• PubChem CID: 16212118

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

PROPERTIES

Safety Information

• RTECS: FC4755500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H28N2O3

DETAILS

Sigma Aldrich - 33431

Legal Information
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