(3S)-4-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 158085
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC(=O)N)CC(=O)O
• Canonical SMILES: O=C(N[C@H](CC(=O)O)CC(=O)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H20N2O5/c21-18(23)9-12(10-19(24)25)22-20(26)27-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)/t12-/m0/s1
• InChIKey: ANJWRJHJFIBTBO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-3-(Fmoc-amino)pentanoic acid 5-amide; Nβ-Fmoc-L-β-glutamine; Nβ-Fmoc-L-β-homoasparagine; Fmoc-β-Gln-OH; (S)-3-(Fmoc-氨基)戊酸 5-酰胺; Nβ-Fmoc-L-β-高天冬酰胺; Nβ-芴甲氧羰基-L-β-谷氨酰胺

Database IDs

• CAS Number: 283160-18-9
• MDL Number: MFCD01862841
• PubChem SID: 24845527; 162252221
• PubChem CID: 7010008

CALCULATED PROPERTIES

• Acid pKa: 4.112501
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2795677
• LogD (pH = 7.4): -1.4096534
• Log P: 1.6813861
• Molar Refractivity: 97.059 cm^3
• Polarizability: 38.89498 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C20H20N2O5