(2S)-3-{4-[bis(2-chloroethyl)amino]phenyl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38981
• Molecular Formular: C18H26Cl2N2O4
• Molecular Mass: 405.31604
• Monoisotopic Mass: 404.12696268
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N(CCCl)CCCl
• Canonical SMILES: ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CCCl
• InChI: InChI=1S/C18H26Cl2N2O4/c1-18(2,3)26-17(25)21-15(16(23)24)12-13-4-6-14(7-5-13)22(10-8-19)11-9-20/h4-7,15H,8-12H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1
• InChIKey: LHUVSBBFFSLTHN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{4-[bis(2-chloroethyl)amino]phenyl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{4-[bis(2-chloroethyl)amino]phenyl}-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-4-bis(2-chloroethyl)amino-L-phenylalanine

Database IDs

• MDL Number: MFCD02682258
• PubChem SID: 161002288
• PubChem CID: 10883993

CALCULATED PROPERTIES

• Acid pKa: 3.9727075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4634511
• LogD (pH = 7.4): 0.8279611
• Log P: 4.006736
• Molar Refractivity: 103.1045 cm^3
• Polarizability: 39.725807 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false