(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentanoic acid

• ChemBase ID: 155103
• Molecular Formular: C35H42N4O7S
• Molecular Mass: 662.79558
• Monoisotopic Mass: 662.2774207
• SMILES: Cc1c(c(c(c2c1OC(CC2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)23-16-17-35(4,5)46-30(20)23)47(43,44)39-33(36)37-18-10-15-29(32(40)41)38-34(42)45-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1
• InChIKey: QTWZCODKTSUZJN-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-ylsulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Fmoc-Nω-(2,2,5,7,8-pentamethylchromane-6-sulfonyl)-L-arginine; Nα-Fmoc-Nω-PMC-L-arginine; Fmoc-Arg(Pmc)-OH; Fmoc-Arg(Pmc)-OH

Database IDs

• CAS Number: 119831-72-0
• MDL Number: MFCD00065618
• Beilstein Number: 4633684
• PubChem SID: 162249241
• PubChem CID: 3010429

CALCULATED PROPERTIES

• Acid pKa: 3.383844
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.3747754
• LogD (pH = 7.4): 2.9910111
• Log P: 4.692271
• Molar Refractivity: 189.7511 cm^3
• Polarizability: 70.63851 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C35H42N4O7S