(2S)-3-carbamoyl-2-[(ethoxycarbonyl)amino]propanoic acid

• ChemBase ID: 302146
• Molecular Formular: C7H12N2O5
• Molecular Mass: 204.18058
• Monoisotopic Mass: 204.07462149
• SMILES: CCOC(=O)N[C@@H](CC(=O)N)C(=O)O
• Canonical SMILES: CCOC(=O)N[C@H](C(=O)O)CC(=O)N
• InChI: InChI=1S/C7H12N2O5/c1-2-14-7(13)9-4(6(11)12)3-5(8)10/h4H,2-3H2,1H3,(H2,8,10)(H,9,13)(H,11,12)/t4-/m0/s1
• InChIKey: YORYXPTWPIKBDE-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-[(ethoxycarbonyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-3-carbamoyl-2-[(ethoxycarbonyl)amino]propanoic acid
• Synonyms: N(alpha)-Carbethoxy-L-asparagine; N(alpha)-Carboethoxy-L-asparagine; N(alpha)-Ethoxycarbonyl-L-asparagine; N(α)-乙氧基羰基-L-天冬氨酸

Database IDs

• CAS Number: 16639-91-1
• EC Number: 000-000-0
• MDL Number: MFCD00082761
• Beilstein Number: 1712104

CALCULATED PROPERTIES

• Acid pKa: 3.5920181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.135577
• LogD (pH = 7.4): -4.5783286
• Log P: -1.2325201
• Molar Refractivity: 44.1709 cm^3
• Polarizability: 17.5305 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 166°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%