(2S)-3-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 39561
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: [C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)(COCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)COCc1ccccc1
• InChI: InChI=1S/C26H25NO5/c1-27(24(25(28)29)17-31-15-18-9-3-2-4-10-18)26(30)32-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,23-24H,15-17H2,1H3,(H,28,29)/t24-/m0/s1
• InChIKey: VZPIFUWXIJVTCS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-O-benzyl-L-serine; Fmoc-O-benzyl-N-methyl-L-serine; Fmoc-N-Me-Ser(Bzl)-OH; Fmoc-O-苄基-N-甲基-L-丝氨酸

Database IDs

• CAS Number: 84000-14-6
• MDL Number: MFCD00235880
• Beilstein Number: 8584103
• PubChem SID: 24845065; 161002868
• PubChem CID: 44593820

CALCULATED PROPERTIES

• Acid pKa: 3.7978642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8854241
• LogD (pH = 7.4): 1.3263206
• Log P: 4.5896826
• Molar Refractivity: 120.3813 cm^3
• Polarizability: 47.96387 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C26H25NO5