(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

• ChemBase ID: 38424
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: C(=O)(C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
• InChIKey: FODJWPHPWBKDON-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• Synonyms: Fmoc-L-aspartic acid 4-tert-butyl ester; Fmoc-Asp(OtBu)-OH; N-Alpha-Fmoc-L-aspartic acid alpha-t-butyl ester; N-Alpha-Fmoc-L-aspartic acid beta-t-butyl ester; Fmoc-Asp(OtBu)-OH; (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid; Fmoc-L-天冬氨酸 4-叔丁酯

Database IDs

• CAS Number: 129460-09-9; 71989-14-5
• EC Number: 276-251-7
• MDL Number: MFCD00037131; MFCD00065631
• Beilstein Number: 3635671
• PubChem SID: 24871217; 161001731
• PubChem CID: 2724635

CALCULATED PROPERTIES

• Acid pKa: 3.7465017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8494807
• LogD (pH = 7.4): 0.31722215
• Log P: 3.603359
• Molar Refractivity: 109.1872 cm^3
• Polarizability: 43.973774 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150 °C (dec.); 150 - 152°C
• Optical Rotation: [α]20/D -24±2°, c = 1% in DMF
• Hydrophobicity(logP): 4.841

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 95%; 98%
• Empirical Formula (Hill Notation): C23H25NO6

DETAILS

Sigma Aldrich - 47618

Packaging
1, 10, 25 g in glass bottle