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

• ChemBase ID: 156272
• Molecular Formular: C16H22N2O7
• Molecular Mass: 354.35508
• Monoisotopic Mass: 354.14270105
• SMILES: CC(C)(c1cc(cc(c1)OC)OC)OC(=O)N[C@@H](CC(=O)N)C(=O)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(OC(=O)N[C@H](C(=O)O)CC(=O)N)(C)C
• InChI: InChI=1S/C16H22N2O7/c1-16(2,9-5-10(23-3)7-11(6-9)24-4)25-15(22)18-12(14(20)21)8-13(17)19/h5-7,12H,8H2,1-4H3,(H2,17,19)(H,18,22)(H,20,21)/t12-/m0/s1
• InChIKey: DSQLGBPZZHEWBL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-3-carbamoyl-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]propanoic acid
• Synonyms: Ddz-L-asparagine; Ddz-Asn-OH; Ddz-L-天冬酰胺

Database IDs

• CAS Number: 112772-46-0
• MDL Number: MFCD00235848
• Beilstein Number: 7549017
• PubChem SID: 24886852; 162250410
• PubChem CID: 13966242

CALCULATED PROPERTIES

• Acid pKa: 3.2024863
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7580042
• LogD (pH = 7.4): -2.928051
• Log P: 0.5169542
• Molar Refractivity: 86.0183 cm^3
• Polarizability: 33.87821 Å^3
• Polar Surface Area: 137.18 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H22N2O7