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

• ChemBase ID: 39075
• Molecular Formular: C28H28Cl2N2O4
• Molecular Mass: 527.43892
• Monoisotopic Mass: 526.14261275
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N(CCCl)CCCl
• Canonical SMILES: ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)CCCl
• InChI: InChI=1S/C28H28Cl2N2O4/c29-13-15-32(16-14-30)20-11-9-19(10-12-20)17-26(27(33)34)31-28(35)36-18-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,25-26H,13-18H2,(H,31,35)(H,33,34)/t26-/m0/s1
• InChIKey: AVJVPROWJLZHME-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{4-[bis(2-chloroethyl)amino]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{4-[bis(2-chloroethyl)amino]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-4-bis(2-chloroethyl)amino-L-phenylalanine

Database IDs

• MDL Number: MFCD02682259
• PubChem SID: 161002382
• PubChem CID: 46737403

CALCULATED PROPERTIES

• Acid pKa: 3.8204381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.448081
• LogD (pH = 7.4): 2.8819253
• Log P: 6.138667
• Molar Refractivity: 142.3113 cm^3
• Polarizability: 55.731876 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false