(2S)-2-{[(2S)-1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

• ChemBase ID: 153547
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(=O)oc2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C23H28N2O7/c1-13(2)9-17(23(29)30)24-22(28)18-5-4-8-25(18)20(26)10-14-11-21(27)32-19-12-15(31-3)6-7-16(14)19/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3,(H,24,28)(H,29,30)/t17-,18-/m0/s1
• InChIKey: IWDXAGDGQBGZNX-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
• Synonyms: MOCAc-Pro-Leu; 7-Methoxycoumarin-4-acetyl-Pro-Leu

Database IDs

• CAS Number: 140430-55-3
• MDL Number: MFCD00274434
• PubChem SID: 162247686
• PubChem CID: 71311677

CALCULATED PROPERTIES

• Acid pKa: 3.8856704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.116363145
• LogD (pH = 7.4): -1.7177881
• Log P: 1.5031476
• Molar Refractivity: 114.5177 cm^3
• Polarizability: 44.452885 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C23H28N2O7