(3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 2,3-dihydroxybutanedioic acid

• ChemBase ID: 245090
• Molecular Formular: C18H30N2O10
• Molecular Mass: 434.4382
• Monoisotopic Mass: 434.19004517
• SMILES: C1(=C[C@H]([C@@H]([C@H](C1)N)NC(=O)C)OC(CC)CC)C(=O)O.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
• InChI: InChI=1S/C14H24N2O4.C4H6O6/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;5-1(3(7)8)2(6)4(9)10/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13+;/m0./s1
• InChIKey: NXIXQYVDQNKQPF-LUHWTZLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 2,3-dihydroxybutanedioic acid
• IUPAC Traditional name: (.+-.)-tartaric acid; (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
• Synonyms: (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 2,3-dihydroxybutanedioic acid

Database IDs

• MDL Number: MFCD22741299
• PubChem SID: 164301000
• PubChem CID: 25194956

CALCULATED PROPERTIES

• Acid pKa: 4.377217
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8612062
• LogD (pH = 7.4): -1.8401768
• Log P: -1.8378457
• Molar Refractivity: 74.6857 cm^3
• Polarizability: 29.524708 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.237

Product Information

• Purity: 95%