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

• ChemBase ID: 142972
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CN=[N+]=[N-])C(=O)O
• Canonical SMILES: [N-]=[N+]=NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H16N4O4/c19-22-20-9-16(17(23)24)21-18(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,21,25)(H,23,24)/t16-/m0/s1
• InChIKey: ZITYCUDVCWLHPG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-azido-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-azido-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-Azido-2-(Fmoc-amino)propionic acid; Fmoc-3-azido-L-alanine; Fmoc-β-azido-Ala-OH; (S)-3-叠氮基-2-(Fmoc-氨基)丙酸; Fmoc-3-叠氮基-L-丙氨酸; Fmoc-β-叠氮-Ala-OH

Database IDs

• CAS Number: 684270-46-0
• MDL Number: MFCD11052919
• PubChem SID: 162237198
• PubChem CID: 12112626

CALCULATED PROPERTIES

• Acid pKa: 3.4686742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.682936
• LogD (pH = 7.4): -0.6798006
• Log P: 2.8187516
• Molar Refractivity: 92.4133 cm^3
• Polarizability: 36.270863 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -10.0±1.0°, c = 1 in DMF

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Impurities: 15.3-16.5% nitrogen; 60.1-62.5% carbon
• Empirical Formula (Hill Notation): C18H16N4O4

DETAILS

Sigma Aldrich - 714151

Packaging
250 mg in glass bottle