(2S)-5-carbamimidamido-2-(phenylformamido)pentanoic acid

• ChemBase ID: 59944
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
• InChIKey: RSYYQCDERUOEFI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-(phenylformamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-(phenylformamido)pentanoic acid
• Synonyms: N2-Benzoyl-L-arginine; N-alpha-Benzoyl-L-arginine; N~2~-benzoyl-L-arginine; (S)-2-benzamido-5-guanidinopentanoic acid; Bz-L-Arg-OH; N-α-BENZOYL-L-ARGININE; BENZOYL-L-ARGININE; N-α-苄基-L-精氨酸

Database IDs

• CAS Number: 154-92-7
• EC Number: 205-837-7
• MDL Number: MFCD00001763
• PubChem SID: 162064707
• PubChem CID: 97369

CALCULATED PROPERTIES

• Acid pKa: 3.4982154
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.4644277
• LogD (pH = 7.4): -1.460911
• Log P: -1.4609042
• Molar Refractivity: 84.0374 cm^3
• Polarizability: 27.784143 Å^3
• Polar Surface Area: 128.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285°C dec.

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%; 99%

DETAILS

MP Biomedicals - 05213362

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100082

Crystalline