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

• ChemBase ID: 141865
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc2ccccc2c1
• Canonical SMILES: OC(=O)C[C@@H](c1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: NCQJBPXXRXOIJD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(naphthalen-2-yl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(2-naphthyl)propionic acid; D-Boc-3-(2-naphthyl)-β-alanine; (S)-Boc-3-(2-naphthyl)-β-Ala-OH; BOC-(S)-3-AMINO-3-(2-NAPHTHYL)-PROPIONIC ACID; (S)-3-(Boc-氨基)-3-(2-萘基)丙酸; D-Boc-3-(2-萘基)-β-丙氨酸

Database IDs

• CAS Number: 500770-69-4
• MDL Number: MFCD03427915
• PubChem SID: 162236099; 24885051
• PubChem CID: 7010240

CALCULATED PROPERTIES

• Acid pKa: 4.613782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4170597
• LogD (pH = 7.4): 0.64053106
• Log P: 3.3553514
• Molar Refractivity: 86.3088 cm^3
• Polarizability: 34.965286 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: ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C18H21NO4

DETAILS

Sigma Aldrich - 66947

Packaging
500 mg in poly tube