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

• ChemBase ID: 137141
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2.O
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)OCC1c2ccccc2c2c1cccc2.O
• InChI: InChI=1S/C18H17NO4.H2O/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21);1H2/t11-;/m0./s1
• InChIKey: GAPWKFLOMOFHGO-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid hydrate
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid hydrate
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-alanine monohydrate; N-Fmoc-L-alanine; N-(9-芴甲氧羰基)-L-丙氨酸 一水合物; N-芴甲氧羰基-L-丙氨酸

Database IDs

• CAS Number: 207291-76-7
• EC Number: 252-660-6
• MDL Number: MFCD00150487
• PubChem SID: 162231406
• PubChem CID: 18528118

CALCULATED PROPERTIES

• Acid pKa: 3.7422893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2873689
• LogD (pH = 7.4): -0.24262114
• Log P: 3.0453172
• Molar Refractivity: 84.5771 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158 °C(lit.)
• Optical Rotation: [α]20/D -18°, c = 1 in DMF

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C18H17NO4 · H2O