3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoic acid

• ChemBase ID: 156405
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: Cc1cccc(c1N(CCSCC(C(=O)O)O)C(=O)CO)C
• Canonical SMILES: OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O
• InChI: InChI=1S/C15H21NO5S/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21)
• InChIKey: ITBMGKAFDVZYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoic acid
• IUPAC Traditional name: 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoic acid
• Synonyms: 3-{2-[(2,6-Dimethylphenyl)(2-hydroxyacetyl)amino]ethylsulfanyl}-2-hydroxy-propionic acid; Dimethachlor Metabolite SYN 528702; 3-{2-[(2,6-二甲基苯基)(2-羟基乙酰基)氨基]乙基磺酰}-2-羟基-丙酸; 二甲草胺代谢物 SYN 528702

Database IDs

• MDL Number: MFCD16652526
• PubChem SID: 162250543
• PubChem CID: 71312309

CALCULATED PROPERTIES

• Acid pKa: 3.3818662
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.287766
• LogD (pH = 7.4): -2.5902903
• Log P: 0.81713825
• Molar Refractivity: 85.2728 cm^3
• Polarizability: 32.82658 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H21NO5S

DETAILS

Sigma Aldrich - 32633

Legal Information
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