methyl (2S,3R)-3-methyl-2-[(morpholine-4-carbonyl)amino]pentanoate

• ChemBase ID: 120319
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)N1CCOCC1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C12H22N2O4/c1-4-9(2)10(11(15)17-3)13-12(16)14-5-7-18-8-6-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1
• InChIKey: GQZIMDKFUGFLJD-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-3-methyl-2-[(morpholine-4-carbonyl)amino]pentanoate
• IUPAC Traditional name: methyl (2S,3R)-3-methyl-2-(morpholine-4-carbonylamino)pentanoate
• Synonyms: (2S,3R)-methyl 3-methyl-2-(morpholine-4-carboxamido)pentanoate

Database IDs

• PubChem SID: 162214672
• PubChem CID: 942356

CALCULATED PROPERTIES

• Acid pKa: 14.790506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6133993
• LogD (pH = 7.4): 0.6133994
• Log P: 0.6133994
• Molar Refractivity: 65.8514 cm^3
• Polarizability: 25.98241 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true