2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid

• ChemBase ID: 126460
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1cccc2c1Oc1ccccc1C2CC(N)(C(=O)O)C1C(C(=O)O)C1CC
• Canonical SMILES: CCC1C(C1C(C(=O)O)(CC1c2ccccc2Oc2c1cccc2)N)C(=O)O
• InChI: InChI=1S/C22H23NO5/c1-2-12-18(20(24)25)19(12)22(23,21(26)27)11-15-13-7-3-5-9-16(13)28-17-10-6-4-8-14(15)17/h3-10,12,15,18-19H,2,11,23H2,1H3,(H,24,25)(H,26,27)
• InChIKey: NBAKIHCDPVZWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: cecxg
• Synonyms: CECXG

Database IDs

• PubChem SID: 162220794
• PubChem CID: 44329042; 57507961
• Chemspider ID: 28190823
• Wikipedia Title: CECXG

CALCULATED PROPERTIES

• Acid pKa: 1.8369445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48182714
• LogD (pH = 7.4): -2.136556
• Log P: 0.95656055
• Molar Refractivity: 101.8399 cm^3
• Polarizability: 40.16889 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true