(2S)-2-[1-(4-aminophenyl)-N-[(tert-butoxy)carbonyl]formamido]pentanedioic acid

• ChemBase ID: 38737
• Molecular Formular: C17H22N2O7
• Molecular Mass: 366.36578
• Monoisotopic Mass: 366.14270105
• SMILES: c1(ccc(cc1)N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N([C@H](C(=O)O)CCC(=O)O)C(=O)OC(C)(C)C)c1ccc(cc1)N
• InChI: InChI=1S/C17H22N2O7/c1-17(2,3)26-16(25)19(12(15(23)24)8-9-13(20)21)14(22)10-4-6-11(18)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,20,21)(H,23,24)/t12-/m0/s1
• InChIKey: VHRBJNXZFGUZQI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[1-(4-aminophenyl)-N-[(tert-butoxy)carbonyl]formamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[1-(4-aminophenyl)-N-(tert-butoxycarbonyl)formamido]pentanedioic acid
• Synonyms: Boc-[N-alpha-(4-aminobenzoyl)]-L-glutamic acid

Database IDs

• MDL Number: MFCD04974554
• PubChem SID: 161002044
• PubChem CID: 56829428

CALCULATED PROPERTIES

• Acid pKa: 3.6057534
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7459828
• LogD (pH = 7.4): -4.8637104
• Log P: 1.0938421
• Molar Refractivity: 91.0975 cm^3
• Polarizability: 34.693398 Å^3
• Polar Surface Area: 147.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false