oxalic acid methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate

• ChemBase ID: 12554
• Molecular Formular: C11H19NO7S
• Molecular Mass: 309.33606
• Monoisotopic Mass: 309.08822295
• SMILES: C(SC1OCCCC1)C(C(=O)OC)N.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)C(CSC1CCCCO1)N
• InChI: InChI=1S/C9H17NO3S.C2H2O4/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8;3-1(4)2(5)6/h7-8H,2-6,10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: JVXITFXJRYESLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate
• IUPAC Traditional name: oxalic acid methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate
• Synonyms: 2-Amino-3-(tetrahydro-pyran-2-ylsulfanyl)-propionic acid methyl ester, oxalate

Database IDs

• MDL Number: MFCD06799752
• PubChem SID: 160975861
• PubChem CID: 45074800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98979056
• LogD (pH = 7.4): 0.36865312
• Log P: 0.5152723
• Molar Refractivity: 55.9182 cm^3
• Polarizability: 22.663849 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false