(2S)-2-(2-aminoacetamido)-3-phenylpropanoic acid

• ChemBase ID: 112185
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
• InChIKey: JBCLFWXMTIKCCB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-3-phenylpropanoic acid
• Synonyms: GLYCYL-L-PHENYLALANINE; Glycyl-L-phenylalanine; Gly-Phe

Database IDs

• CAS Number: 3321-03-7
• EC Number: 222-027-9
• MDL Number: MFCD00065110
• Beilstein Number: 2279318
• PubChem SID: 24895100; 162098141; 24873359
• PubChem CID: 92953

CALCULATED PROPERTIES

• Acid pKa: 3.7286525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.294167
• LogD (pH = 7.4): -2.3556962
• Log P: -2.2920675
• Molar Refractivity: 57.9198 cm^3
• Polarizability: 22.80491 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~264 °C (dec.)
• Optical Rotation: [α]20/D +42±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: ≥99.0% (NT)
• Grade: puriss.
• Linear Formula: NH2CH2CONHCH(COOH)CH2C6H5

DETAILS

MP Biomedicals - 05222841

MP Biomedicals Rare Chemical collection