(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 39368
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(ccccc1)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: JTNQFJPZRTURSI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-phenylpropionic acid; (S)-3-(Boc-amino)-3-phenylpropionic acid; Boc-D-β-phenylalanine; Boc-D-β-Phe-OH; Boc-D-beta-phenylalanine; (S)-3-(Boc-氨基)-3-苯基丙酸; (S)-3-(Boc-氨基)-3-苯基丙酸; Boc-D-β-苯丙氨酸

Database IDs

• CAS Number: 103365-47-5
• MDL Number: MFCD01860892
• Beilstein Number: 4695945
• PubChem SID: 24846416; 161002675
• PubChem CID: 2734490

CALCULATED PROPERTIES

• Acid pKa: 4.4884467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3152822
• LogD (pH = 7.4): -0.4524257
• Log P: 2.3658748
• Molar Refractivity: 69.8586 cm^3
• Polarizability: 27.496412 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C14H19NO4