2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-{[(benzyloxy)carbonyl]amino}propanamido]acetamido}propanamido]propanamido]propanamido]acetic acid

• ChemBase ID: 215512
• Molecular Formular: C24H34N6O9
• Molecular Mass: 550.56156
• Monoisotopic Mass: 550.2387267
• SMILES: C(=O)(N[C@@H](C(=O)NCC(=O)O)C)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)OCc1ccccc1)C)C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)O)C)C)C)CNC(=O)[C@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H34N6O9/c1-13(20(34)26-11-19(32)33)28-23(37)16(4)29-22(36)15(3)27-18(31)10-25-21(35)14(2)30-24(38)39-12-17-8-6-5-7-9-17/h5-9,13-16H,10-12H2,1-4H3,(H,25,35)(H,26,34)(H,27,31)(H,28,37)(H,29,36)(H,30,38)(H,32,33)/t13-,14-,15-,16-/m1/s1
• InChIKey: QDWDQJVGOFXHEV-KLHDSHLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-{[(benzyloxy)carbonyl]amino}propanamido]acetamido}propanamido]propanamido]propanamido]acetic acid
• IUPAC Traditional name: [(2R)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-{[(benzyloxy)carbonyl]amino}propanamido]acetamido}propanamido]propanamido]propanamido]acetic acid

Database IDs

• PubChem SID: 164271422
• PubChem CID: 16406093

CALCULATED PROPERTIES

• Acid pKa: 3.8289025
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -3.9105096
• LogD (pH = 7.4): -5.485112
• Log P: -2.236224
• Molar Refractivity: 133.6765 cm^3
• Polarizability: 52.220646 Å^3
• Polar Surface Area: 221.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds