(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid hydrate

• ChemBase ID: 132963
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N.O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C.O
• InChI: InChI=1S/C8H14N2O3.H2O/c1-5(9)7(11)10-4-2-3-6(10)8(12)13;/h5-6H,2-4,9H2,1H3,(H,12,13);1H2/t5-,6-;/m0./s1
• InChIKey: SSUWZOPYGFOQJA-GEMLJDPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid hydrate
• IUPAC Traditional name: (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid hydrate
• Synonyms: L-Alanyl-L-proline hydrate; Ala-Pro hydrate

Database IDs

• CAS Number: 13485-59-1
• EC Number: 236-795-8
• MDL Number: MFCD00150505
• Beilstein Number: 3546017
• PubChem SID: 24890751; 162227240; 24845847
• PubChem CID: 53249286

CALCULATED PROPERTIES

• Acid pKa: 3.7063227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.109759
• LogD (pH = 7.4): -3.1442177
• Log P: -3.1070027
• Molar Refractivity: 45.4838 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-178 °C
• Optical Rotation: [α]20/D -117±2°, c = 2% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (NT)
• Grade: purum
• Empirical Formula (Hill Notation): C8H14N2O3 · xH2O