(2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol

• ChemBase ID: 4208
• Molecular Formular: C6H16N2OS
• Molecular Mass: 164.26904
• Monoisotopic Mass: 164.09833414
• SMILES: NCCCSC[C@H](N)CO
• Canonical SMILES: NCCCSC[C@@H](CO)N
• InChI: InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1
• InChIKey: RYOVYWMBACBGOD-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol
• IUPAC Traditional name: S-propylamine-L-cysteine
• Synonyms: BPE; S-propylamine-L-cysteine

Database IDs

• PubChem SID: 160967640; 46508692
• PubChem CID: 23644529

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.309025
• LogD (pH = 7.4): -5.8860297
• Log P: -1.3042268
• Molar Refractivity: 45.8716 cm^3
• Polarizability: 18.514885 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.17
• LOG S: -0.72
• Solubility (Water): 3.11e+01 g/l

DETAILS

DrugBank - DB04648

Drug information: experimental