(2S)-2-amino-5-[({[(4S)-4-amino-4-carboxybutanoyl]oxy}calcio)oxy]-5-oxopentanoic acid tetrahydrate

• ChemBase ID: 139169
• Molecular Formular: C10H24CaN2O12
• Molecular Mass: 404.38176
• Monoisotopic Mass: 404.0955152
• SMILES: C(CC(=O)O[Ca]OC(=O)CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N.O.O.O.O
• Canonical SMILES: N[C@H](C(=O)O)CCC(=O)O[Ca]OC(=O)CC[C@@H](C(=O)O)N.O.O.O.O
• InChI: InChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1
• InChIKey: JEMRUFTULHBMAJ-GYDBBPQESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[({[(4S)-4-amino-4-carboxybutanoyl]oxy}calcio)oxy]-5-oxopentanoic acid tetrahydrate
• IUPAC Traditional name: (2S)-2-amino-5-[({[(4S)-4-amino-4-carboxybutanoyl]oxy}calcio)oxy]-5-oxopentanoic acid tetrahydrate
• Synonyms: L-Glutamic acid calcium salt; Calcium L-glutamate tetrahydrate; L-谷氨酸 钙盐; L-谷氨酸钙 四水合物

Database IDs

• CAS Number: 19238-49-4
• EC Number: 242-905-5
• MDL Number: MFCD00150931
• Beilstein Number: 6098753
• PubChem SID: 162233417; 24852692
• PubChem CID: 71310219

CALCULATED PROPERTIES

• Acid pKa: 0.81827796
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.7324295
• LogD (pH = 7.4): -7.7380924
• Log P: -7.732439
• Molar Refractivity: 60.7202 cm^3
• Polarizability: 27.860804 Å^3
• Polar Surface Area: 179.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -3.5±0.5°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (KT)
• Linear Formula: [HOCOCH2CH2CH(NH2)COO]2Ca · 4H2O