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

• ChemBase ID: 38697
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: [C@H](CN)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H18N2O4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10,19H2,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: HDSLKWZYHRLRRL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-Dap-OH; Nα-Fmoc-L-2,3-diaminopropionic acid; Fmoc-Dap-OH; Fmoc-L-alpha,beta-diaminopropionic acid; Nα-Fmoc-L-2,3-二氨基丙酸

Database IDs

• CAS Number: 181954-34-7
• MDL Number: MFCD00237019
• Beilstein Number: 7658592
• PubChem SID: 161002004; 24871140
• PubChem CID: 688638

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.1138246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37249193
• LogD (pH = 7.4): -0.3763856
• Log P: -0.3716302
• Molar Refractivity: 87.7783 cm^3
• Polarizability: 35.520596 Å^3
• Polar Surface Area: 101.65 Å^2

PROPERTIES

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: ≥97.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C18H18N2O4

DETAILS

Sigma Aldrich - 47552

Packaging
1 g in glass bottle