(2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

• ChemBase ID: 160367
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C(=O)([C@@H](N)C)N1[C@@H]2[C@H](C[C@H]1C(=O)O)CCC2
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@@H](N)C)CCC2
• InChI: InChI=1S/C11H18N2O3/c1-6(12)10(14)13-8-4-2-3-7(8)5-9(13)11(15)16/h6-9H,2-5,12H2,1H3,(H,15,16)/t6-,7-,8-,9-/m0/s1
• InChIKey: LFRBCLJVMRACEC-JBDRJPRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
• IUPAC Traditional name: (2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
• Synonyms: 1-(2-Amino-1-oxopropyl)octahydrocyclopenta[b]pyrrole-2-caroxylic Acid

Database IDs

• CAS Number: 104160-97-6
• PubChem SID: 162254502
• PubChem CID: 13688743

CALCULATED PROPERTIES

• Acid pKa: 3.7674496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.270021
• LogD (pH = 7.4): -2.3036604
• Log P: -2.266681
• Molar Refractivity: 57.096 cm^3
• Polarizability: 22.83557 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Light-Brown Solid