(2S)-2-[(2R)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 193514
• Molecular Formular: C21H34N6O4
• Molecular Mass: 434.53246
• Monoisotopic Mass: 434.2641536
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)[C@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)N)C
• InChI: InChI=1S/C21H34N6O4/c1-13(2)11-17(27-18(28)15(22)12-14-7-4-3-5-8-14)19(29)26-16(20(30)31)9-6-10-25-21(23)24/h3-5,7-8,13,15-17H,6,9-12,22H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H4,23,24,25)/t15-,16-,17+/m0/s1
• InChIKey: XMQSOOJRRVEHRO-YESZJQIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164249424
• PubChem CID: 16398123

CALCULATED PROPERTIES

• Acid pKa: 3.658078
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -3.4524379
• LogD (pH = 7.4): -1.7780418
• Log P: -1.3033348
• Molar Refractivity: 126.8105 cm^3
• Polarizability: 45.44918 Å^3
• Polar Surface Area: 183.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: D-isomer
• Classification: Rare Derivatives of Natural Compounds