(2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid

• ChemBase ID: 3346
• Molecular Formular: C19H39NO5S
• Molecular Mass: 393.58166
• Monoisotopic Mass: 393.25489435
• SMILES: N[C@H](C(=O)O)COS(=O)(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N
• InChI: InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
• InChIKey: NKAIXQDVYXAWPS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid
• Synonyms: 1-Hexadecanosulfonyl-O-L-Serine

Database IDs

• PubChem SID: 46508679; 160966787
• PubChem CID: 17754154

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5366435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.859149
• LogD (pH = 7.4): 2.8324883
• Log P: 2.8593051
• Molar Refractivity: 104.0029 cm^3
• Polarizability: 42.647114 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -5.94
• Solubility (Water): 4.48e-04 g/l

DETAILS

DrugBank - DB03692

Drug information: experimental