(2S)-2-[1-carboxy-N-(2-ethyl-6-methylphenyl)formamido]propanoic acid

• ChemBase ID: 157420
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: CCc1cccc(c1N([C@@H](C)C(=O)O)C(=O)C(=O)O)C
• Canonical SMILES: CCc1cccc(c1N(C(=O)C(=O)O)[C@H](C(=O)O)C)C
• InChI: InChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
• InChIKey: IMFSUYMDPTXKCC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[1-carboxy-N-(2-ethyl-6-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[1-carboxy-N-(2-ethyl-6-methylphenyl)formamido]propanoic acid
• Synonyms: (S)-2-[(Oxalyl)(2-ethyl-6-methylphenyl)amino]propionic acid; S-Metolachlor Metabolite CGA 357704; (S)-2-[(草酰)(2-乙基-6-甲苯基)氨基]丙酸; S-异丙甲草胺代谢物 CGA 357704

Database IDs

• CAS Number: 1217465-10-5
• MDL Number: MFCD16652555
• PubChem SID: 162251557
• PubChem CID: 71312482

CALCULATED PROPERTIES

• Acid pKa: 2.9337084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4285657
• LogD (pH = 7.4): -4.0501266
• Log P: 2.5527754
• Molar Refractivity: 71.0937 cm^3
• Polarizability: 27.217745 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17NO5

DETAILS

Sigma Aldrich - 32637

Legal Information
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