2-amino-5-(2-iodoacetamido)pentanoic acid

• ChemBase ID: 131143
• Molecular Formular: C7H13IN2O3
• Molecular Mass: 300.09419
• Monoisotopic Mass: 299.99709029
• SMILES: C(CC(C(=O)O)N)CNC(=O)CI
• Canonical SMILES: ICC(=O)NCCCC(C(=O)O)N
• InChI: InChI=1S/C7H13IN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)
• InChIKey: ZDWGLSKCVZNFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(2-iodoacetamido)pentanoic acid
• IUPAC Traditional name: 2-amino-5-(2-iodoacetamido)pentanoic acid
• Synonyms: (S)-(+)-2-Amino-5-(iodoacetamido)pentanoic acid; Nδ-碘乙酰基-L-鸟氨酸; (S)-(+)-2-氨基-5-(碘乙酰氨基)戊酸

Database IDs

• CAS Number: 35748-65-3
• MDL Number: MFCD00278817
• PubChem SID: 162225421
• PubChem CID: 14873396

CALCULATED PROPERTIES

• Acid pKa: 1.5829095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.65331
• LogD (pH = 7.4): -2.6592877
• Log P: -2.6533515
• Molar Refractivity: 55.7361 cm^3
• Polarizability: 22.20822 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RM2982600
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C