(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 135856
• Molecular Formular: C24H21NO5
• Molecular Mass: 404.4206489
• Monoisotopic Mass: 404.13900767
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH][C@@H](Cc1ccc(cc1)O)C(=O)O
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)Cc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO5/c26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1/i25+1
• InChIKey: SWZCTMTWRHEBIN-LJSUXKQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-tyrosine-15N; L-Tyrosine-15N, N-Fmoc derivative; Fmoc-Tyr-OH-15N

Database IDs

• CAS Number: 125700-34-7
• MDL Number: MFCD00672332
• PubChem SID: 162230127
• PubChem CID: 71309445

CALCULATED PROPERTIES

• Acid pKa: 3.6537223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5545297
• LogD (pH = 7.4): 1.0711693
• Log P: 4.398078
• Molar Refractivity: 111.177 cm^3
• Polarizability: 44.192337 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 404.42 by atom % calculation
• Empirical Formula (Hill Notation): C24H2115NO5

DETAILS

Sigma Aldrich - 653624

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.