(2S)-3-(anthracen-9-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 152057
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c2ccccc2cc2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C22H23NO4/c1-22(2,3)27-21(26)23-19(20(24)25)13-18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18/h4-12,19H,13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
• InChIKey: GYXDEFFXDFOZMJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(anthracen-9-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(anthracen-9-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-3-(9-anthryl)-L-alanine; Boc-β-(9-anthryl)-Ala-OH; Boc-3-(9-蒽基)-L-丙氨酸; Boc-β-(9-蒽基)-Ala-OH

Database IDs

• MDL Number: MFCD00671378
• Beilstein Number: 5135193
• PubChem SID: 162246202; 24850434
• PubChem CID: 7020741

CALCULATED PROPERTIES

• Acid pKa: 4.288613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3134568
• LogD (pH = 7.4): 1.5774112
• Log P: 4.548666
• Molar Refractivity: 102.8897 cm^3
• Polarizability: 42.503906 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• 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

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C22H23NO4