4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid

• ChemBase ID: 154795
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: Cc1cc(ccc1[C@@H](C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
• InChIKey: SGIKDIUCJAUSRD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
• IUPAC Traditional name: 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
• Synonyms: (S)-(+)-a-amino-4-carboxy-2-methylbenzeneacetic acid; LY-367385 hydrochloride

Database IDs

• CAS Number: 198419-91-9(freebase)
• MDL Number: MFCD02262124
• PubChem SID: 162248933
• PubChem CID: 5311261

CALCULATED PROPERTIES

• Acid pKa: 1.5431849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.905882
• LogD (pH = 7.4): -4.528049
• Log P: -1.3640523
• Molar Refractivity: 52.6587 cm^3
• Polarizability: 20.202065 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H11NO4 ·HCl

DETAILS

Sigma Aldrich - L4420

Biochem/physiol Actions
LY-367385 is a selective metabotropic glutamate 1a receptor (mGlu1a) antagonist.