(2R)-5-carbamimidamido-2-acetamidopentanoic acid dihydrate

• ChemBase ID: 295503
• Molecular Formular: C8H20N4O5
• Molecular Mass: 252.2682
• Monoisotopic Mass: 252.14336976
• SMILES: CC(=O)N[C@H](CCCNC(=N)N)C(=O)O.O.O
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C.O.O
• InChI: InChI=1S/C8H16N4O3.2H2O/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;;/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);2*1H2/t6-;;/m1../s1
• InChIKey: GCUXDHOAJIMUEB-QYCVXMPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-acetamidopentanoic acid dihydrate
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-acetamidopentanoic acid dihydrate
• Synonyms: Nalpha-Acetyl-D-arginine dihydrate; N-α-乙酰基-D-精氨酸二水合物

Database IDs

• EC Number: 219-225-2
• MDL Number: MFCD00209627
• PubChem SID: 180681034
• PubChem CID: 72698573

CALCULATED PROPERTIES

• Acid pKa: 3.6821063
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.320468
• LogD (pH = 7.4): -3.3151064
• Log P: -3.3150728
• Molar Refractivity: 63.3669 cm^3
• Polarizability: 20.33157 Å^3
• Polar Surface Area: 128.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 270°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%