(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide

• ChemBase ID: 155488
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)O)N)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H18N2O4/c1-11-8-18(23)25-17-10-13(4-7-15(11)17)21-19(24)16(20)9-12-2-5-14(22)6-3-12/h2-8,10,16,22H,9,20H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: NRGJYQDVMUOJLU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
• Synonyms: L-Tyrosine 7-amido-4-methylcoumarin

Database IDs

• CAS Number: 94099-57-7
• MDL Number: MFCD00057306
• PubChem SID: 162249626; 24900016
• PubChem CID: 7408692

CALCULATED PROPERTIES

• Acid pKa: 9.518139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08930154
• LogD (pH = 7.4): 1.6008787
• Log P: 2.1579766
• Molar Refractivity: 95.1471 cm^3
• Polarizability: 35.9859 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 4
• 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: -20°C

Product Information

• Empirical Formula (Hill Notation): C19H18N2O4