methyl (2S)-5-carbamimidamido-2-(phenylformamido)pentanoate hydrochloride

• ChemBase ID: 102267
• Molecular Formular: C14H21ClN4O3
• Molecular Mass: 328.79454
• Monoisotopic Mass: 328.13021823
• SMILES: Cl.COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N.Cl
• InChI: InChI=1S/C14H20N4O3.ClH/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10;/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17);1H/t11-;/m0./s1
• InChIKey: MMZBVARFMVSTCT-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-5-carbamimidamido-2-(phenylformamido)pentanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-5-carbamimidamido-2-(phenylformamido)pentanoate hydrochloride
• Synonyms: BAME; N-α-BENZOYL-L-ARGININE METHYL ESTER; BENZOYL-L-ARGININE, METHYL ESTER, HCl

Database IDs

• CAS Number: 1784-04-9
• EC Number: 217-236-7
• PubChem SID: 162088390
• PubChem CID: 14560765

CALCULATED PROPERTIES

• Acid pKa: 15.026223
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.085462
• LogD (pH = 7.4): -2.082856
• Log P: 0.32996368
• Molar Refractivity: 88.8065 cm^3
• Polarizability: 29.858757 Å^3
• Polar Surface Area: 117.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 90-95%

DETAILS

MP Biomedicals - 05215263

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100899

Hydrochloride
Crystalline
Purity: 90-95%
Substrate for trypsin and kallikrein.