benzyl N-[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamate hydrochloride

• ChemBase ID: 132356
• Molecular Formular: C24H28ClN5O5
• Molecular Mass: 501.96262
• Monoisotopic Mass: 501.1778967
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C24H27N5O5.ClH/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16;/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27);1H/t19-;/m0./s1
• InChIKey: JYWCRDUTYUBXOL-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamate hydrochloride
• IUPAC Traditional name: benzyl N-[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamate hydrochloride
• Synonyms: Carbobenzoxy-L-arginine-7-amino-4-methylcoumarin hydrochloride; Z-L-Arginine-4-methyl-7-coumarinylamide hydrochloride; Z-Arg-MCA; Z-L-Arg 7-amido-4-methylcoumarin hydrochloride; Z-L-精氨酸-7-胺基-4-甲基香豆素 盐酸盐

Database IDs

• CAS Number: 70375-22-3
• EC Number: 274-586-3
• MDL Number: MFCD00039019
• Beilstein Number: 4637954
• PubChem SID: 24893011; 162226633
• PubChem CID: 16219161

CALCULATED PROPERTIES

• Acid pKa: 12.856979
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.19794886
• LogD (pH = 7.4): -0.19479755
• Log P: 1.8969314
• Molar Refractivity: 137.653 cm^3
• Polarizability: 47.99764 Å^3
• Polar Surface Area: 155.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 290 nm; λem 390 nm (buffer pH 7.1); λex 290 nm; λem 437 nm ((Reaction product))

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C