(2S)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 156245
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: CC(C)(c1cc(cc(c1)OC)OC)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(OC(=O)N[C@H](C(=O)O)Cc1ccccc1)(C)C
• InChI: InChI=1S/C21H25NO6/c1-21(2,15-11-16(26-3)13-17(12-15)27-4)28-20(25)22-18(19(23)24)10-14-8-6-5-7-9-14/h5-9,11-13,18H,10H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: MRRFBTOYJLDDTC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-3-phenylpropanoic acid
• Synonyms: Ddz-L-phenylalanine; Ddz-Phe-OH; Ddz-L-苯丙氨酸

Database IDs

• CAS Number: 39508-07-1
• MDL Number: MFCD00235858
• Beilstein Number: 7284807
• PubChem SID: 162250383; 24886446
• PubChem CID: 2729222

CALCULATED PROPERTIES

• Acid pKa: 3.4589856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5909665
• LogD (pH = 7.4): 0.23480126
• Log P: 3.622035
• Molar Refractivity: 102.7797 cm^3
• Polarizability: 40.283283 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• 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: ≥99.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C21H25NO6