(2S)-1-[(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 163209
• Molecular Formular: C13H22N2O5
• Molecular Mass: 286.32418
• Monoisotopic Mass: 286.15287181
• SMILES: C1CC[C@H](N1C(=O)[C@H](CC(=O)OC(C)(C)C)N)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H22N2O5/c1-13(2,3)20-10(16)7-8(14)11(17)15-6-4-5-9(15)12(18)19/h8-9H,4-7,14H2,1-3H3,(H,18,19)/t8-,9-/m0/s1
• InChIKey: ZSUIRCJCXXBWHP-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-L-α-Aspartyl-L-proline 4-(1,1-Dimethylethyl) Ester; t-Butyl-L-aspartyl-L-proline

Database IDs

• CAS Number: 64642-65-5
• PubChem SID: 162257344
• PubChem CID: 40635013

CALCULATED PROPERTIES

• Acid pKa: 3.115143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5493984
• LogD (pH = 7.4): -2.7773495
• Log P: -2.5498319
• Molar Refractivity: 70.0939 cm^3
• Polarizability: 28.071835 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Water
• Apperance: White Solid
• Melting Point: 96-105°C