(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1-13C)butanedioic acid

• ChemBase ID: 135090
• Molecular Formular: C19H17NO6
• Molecular Mass: 356.33403484
• Monoisotopic Mass: 356.10894211
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC(=O)O)[13C](=O)O
• Canonical SMILES: OC(=O)C[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1/i18+1
• InChIKey: KSDTXRUIZMTBNV-IQGYWFNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1-^1^3C)butanedioic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1-^1^3C)butanedioic acid
• Synonyms: Fmoc-Asp-OH-1-13C; N-(9-Fluorenylmethoxycarbonyl)-L-aspartic acid-1-13C; L-Aspartic acid-1-13C, N-Fmoc derivative; N-(9-芴甲氧羰基)-L-天冬氨酸-1-13C; L-天冬氨酸-1-13C,N-芴甲氧羰基衍生物; Fmoc-L-天冬氨酸-1-13C

Database IDs

• CAS Number: 286460-77-3
• MDL Number: MFCD01075527
• PubChem SID: 162229365
• PubChem CID: 71309077

CALCULATED PROPERTIES

• Acid pKa: 3.5123897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.02026934
• LogD (pH = 7.4): -3.0505059
• Log P: 2.403505
• Molar Refractivity: 90.6125 cm^3
• Polarizability: 36.374454 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181 °C(lit.)
• Optical Rotation: [α]20/D -13°, c = 1 in DMF
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 355.39 by atom % calculation
• Linear Formula: HO2CCH2CH(NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 588628

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.