2-{[(tert-butoxy)carbonyl][2-(1H-pyrrol-1-yl)ethyl]amino}acetic acid

• ChemBase ID: 116454
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: C(=O)(N(CC(=O)O)CCn1cccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(C(=O)OC(C)(C)C)CCn1cccc1
• InChI: InChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15(10-11(16)17)9-8-14-6-4-5-7-14/h4-7H,8-10H2,1-3H3,(H,16,17)
• InChIKey: NGBPKZBRFCWPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl][2-(1H-pyrrol-1-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)[2-(pyrrol-1-yl)ethyl]amino]acetic acid
• Synonyms: {(tert-Butoxycarbonyl)[2-(1H-pyrrol-1-yl)ethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD16653010
• PubChem SID: 162102339
• PubChem CID: 33678428

CALCULATED PROPERTIES

• Acid pKa: 4.1741524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33040106
• LogD (pH = 7.4): -1.3772973
• Log P: 1.673579
• Molar Refractivity: 69.5176 cm^3
• Polarizability: 27.08169 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.682

Product Information

• Purity: 95+%