(2S)-1-[(2R)-2-[(2S)-2-amino-3-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}sulfanyl)propanamido]propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 209526
• Molecular Formular: C19H28N4O6S
• Molecular Mass: 440.51382
• Monoisotopic Mass: 440.17295564
• SMILES: N1(C(=O)[C@H](NC(=O)[C@H](N)CSCc2c(c(c(nc2)C)O)CO)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: OCc1c(CSC[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)O)C)N)cnc(c1O)C
• InChI: InChI=1S/C19H28N4O6S/c1-10-16(25)13(7-24)12(6-21-10)8-30-9-14(20)17(26)22-11(2)18(27)23-5-3-4-15(23)19(28)29/h6,11,14-15,24-25H,3-5,7-9,20H2,1-2H3,(H,22,26)(H,28,29)/t11-,14-,15+/m1/s1
• InChIKey: AVZFBRZDIWWBRR-DFBGVHRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2R)-2-[(2S)-2-amino-3-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}sulfanyl)propanamido]propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2R)-2-[(2S)-2-amino-3-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}sulfanyl)propanamido]propanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164265436
• PubChem CID: 16402823

CALCULATED PROPERTIES

• Acid pKa: 3.5280924
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.135018
• LogD (pH = 7.4): -3.920709
• Log P: -3.8306673
• Molar Refractivity: 111.0517 cm^3
• Polarizability: 43.281128 Å^3
• Polar Surface Area: 166.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds