(2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]propanoic acid

• ChemBase ID: 198624
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c12oc(=O)c3c(c2ccc(c1CN[C@H](C(=O)O)C)O)CCCC3
• Canonical SMILES: OC(=O)[C@@H](NCc1c(O)ccc2c1oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C17H19NO5/c1-9(16(20)21)18-8-13-14(19)7-6-11-10-4-2-3-5-12(10)17(22)23-15(11)13/h6-7,9,18-19H,2-5,8H2,1H3,(H,20,21)/t9-/m0/s1
• InChIKey: TVNUGKCFZWXJQK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]propanoic acid

Database IDs

• PubChem SID: 164254534
• PubChem CID: 5413023

CALCULATED PROPERTIES

• Acid pKa: 1.0443453
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.29984513
• LogD (pH = 7.4): -1.1207156
• Log P: -0.2676624
• Molar Refractivity: 83.3949 cm^3
• Polarizability: 32.376503 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds