(2S)-3-{[bis(4-methoxyphenyl)methyl]carbamoyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 132437
• Molecular Formular: C34H32N2O7
• Molecular Mass: 580.62708
• Monoisotopic Mass: 580.22095137
• SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)32(22-13-17-24(42-2)18-14-22)36-31(37)19-30(33(38)39)35-34(40)43-20-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,32H,19-20H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)/t30-/m0/s1
• InChIKey: NUINEVHFMAGARJ-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[bis(4-methoxyphenyl)methyl]carbamoyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{[bis(4-methoxyphenyl)methyl]carbamoyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: N-Fmoc-L-Asparagine (DOD); Nα-Fmoc-Nγ-(4,4′-dimethoxybenzhydryl)-L-asparagine; Fmoc-Asn(Dod)-OH; Nα-Fmoc-Nγ-(4,4′-二甲氧基二苯甲基)-L-天冬酰胺

Database IDs

• CAS Number: 113534-16-0; 119062-05-4
• MDL Number: MFCD00065623
• Beilstein Number: 5204238
• PubChem SID: 24894994; 24871095; 162226714
• PubChem CID: 14187535

CALCULATED PROPERTIES

• Acid pKa: 3.6014717
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1196706
• LogD (pH = 7.4): 1.6710826
• Log P: 5.0136094
• Molar Refractivity: 159.1532 cm^3
• Polarizability: 63.102955 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C34H32N2O7

DETAILS

Sigma Aldrich - 47521

Packaging
1 g in poly tube