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

• ChemBase ID: 152358
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H18N2O5/c20-18(24)16(9-17(22)23)21-19(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,(H2,20,24)(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: VHRMWRHTRSQVJJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (3S)-3-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-L-isoasparagine; Fmoc-Asp-NH2; Fmoc-L-异天冬酰胺

Database IDs

• CAS Number: 200335-40-6
• MDL Number: MFCD00151920
• PubChem SID: 24870877; 162246503
• PubChem CID: 7015831

CALCULATED PROPERTIES

• Acid pKa: 4.032786
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.118531644
• LogD (pH = 7.4): -1.5434014
• Log P: 1.5965626
• Molar Refractivity: 92.4347 cm^3
• Polarizability: 37.05688 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C19H18N2O5

DETAILS

Sigma Aldrich - 47315

Packaging
1 g in poly tube