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

• ChemBase ID: 38674
• 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-/m1/s1
• InChIKey: HDSLKWZYHRLRRL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-D-alpha,beta-diaminopropionic acid

Database IDs

• CAS Number: 251317-00-7
• MDL Number: MFCD01318733
• PubChem SID: 161001981
• PubChem CID: 688639

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false