(3S)-7-{[(tert-butoxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid

• ChemBase ID: 39461
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: N(CCCC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N2O6/c1-27(2,3)35-25(32)28-15-9-8-10-18(16-24(30)31)29-26(33)34-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,18,23H,8-10,15-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/t18-/m0/s1
• InChIKey: SDBUQLGECIYUDT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-7-{[(tert-butoxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: (3S)-7-[(tert-butoxycarbonyl)amino]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid
• Synonyms: Fmoc-L-Nw-Boc-beta-homolysine; (S)-7-(Boc-amino)-3-(Fmoc-amino)heptanoic acid; Nβ-Fmoc-Nω-Boc-L-β-homolysine; Fmoc-β-Homolys(Boc)-OH; Fmoc-beta-Homolys(Boc)-OH; N(omega)-Boc-N(beta)-Fmoc-L-beta-homolysine; (S)-7-(Boc-氨基)-3-(Fmoc-氨基)庚酸; Nβ-芴甲氧羰基-Nω-叔丁氧羰基-L-β-高赖氨酸; N(omega)-Boc-N(β)-Fmoc-L-β-高赖氨酸

Database IDs

• CAS Number: 203854-47-1
• MDL Number: MFCD03002713; MFCD01863054
• Beilstein Number: 8022293
• PubChem SID: 24871571; 161002768
• PubChem CID: 2761531

CALCULATED PROPERTIES

• Acid pKa: 4.15606
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1299822
• LogD (pH = 7.4): 1.4274704
• Log P: 4.4903374
• Molar Refractivity: 131.3866 cm^3
• Polarizability: 52.473457 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C27H34N2O6

DETAILS

Sigma Aldrich - 47874

Packaging
1 g in poly tube