(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 157311
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(9-14(18)19)10-6-7-12(21-4)13(8-10)22-5/h6-8,11H,9H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: NOEVPXYRCVCOIV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(3,4-methoxyphenyl)propionic acid; Boc-3,4-dimethoxy-D-β-phenylalanine; (S)-Boc-3,4-dimethoxy-β-Phe-OH; BOC-(S)-3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID; (S)-3-(Boc-氨基)-3-(3,4-甲氧苯基)丙酸; Boc-3,4-二甲氧基-D-β-苯丙氨酸; (S)-Boc-3,4-二甲氧基-β-Phe-OH

Database IDs

• CAS Number: 499995-84-5
• MDL Number: MFCD03427907
• PubChem SID: 24845753; 162251448
• PubChem CID: 7010139

CALCULATED PROPERTIES

• Acid pKa: 4.1043296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6409206
• LogD (pH = 7.4): -1.0456804
• Log P: 2.0505323
• Molar Refractivity: 82.785 cm^3
• Polarizability: 32.58553 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• 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): C16H23NO6