(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 152201
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1ccc(cc1)COC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc2c(c1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C21H19NO4/c23-20(24)19(22-21(25)26-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19H,13-14H2,(H,22,25)(H,23,24)/t19-/m1/s1
• InChIKey: XBRPIBMAJOTVHG-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
• Synonyms: Z-3-(2-naphthyl)-D-alanine; Z-D-2-Nal-OH; Z-3-(2-萘基)-D-丙氨酸

Database IDs

• CAS Number: 143218-10-4
• MDL Number: MFCD00171382
• Beilstein Number: 5829411
• PubChem SID: 24890352; 162246346
• PubChem CID: 7018899

CALCULATED PROPERTIES

• Acid pKa: 4.013165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7328563
• LogD (pH = 7.4): 1.0782324
• Log P: 4.2297025
• Molar Refractivity: 97.2465 cm^3
• Polarizability: 39.039513 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C21H19NO4

DETAILS

Sigma Aldrich - 96828

Packaging
1 g in poly tube