(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol

C21H27F2N2O3S+ — CID 142904403

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol (PubChem CID 142904403) has the molecular formula C21H27F2N2O3S+ and a molecular weight of 425.52 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol
• PubChem CID: 142904403
• Molecular Formula: C21H27F2N2O3S+
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.17
• IUPAC Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C[S+](=O)(O)C2
• InChI: InChI=1S/C21H26F2N2O3S/c1-2-13-3-4-15-11-29(27,28)12-20(18(15)7-13)25-10-21(26)19(24)8-14-5-16(22)9-17(23)6-14/h3-7,9,19-21,25-26H,2,8,10-12,24H2,1H3/p+1/t19-,20-,21+/m0/s1
• InChIKey: BJJQBKNOTGEZNH-PCCBWWKXSA-O
• XLogP: 2.57
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol?

The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol (CID 142904403) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol.

What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol?

The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C[S+](=O)(O)C2.

What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol?

The InChIKey is BJJQBKNOTGEZNH-PCCBWWKXSA-O. The full InChI is InChI=1S/C21H26F2N2O3S/c1-2-13-3-4-15-11-29(27,28)12-20(18(15)7-13)25-10-21(26)19(24)8-14-5-16(22)9-17(23)6-14/h3-7,9,19-21,25-26H,2,8,10-12,24H2,1H3/p+1/t19-,20-,21+/m0/s1.

What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol?

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol has a molecular weight of 425.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol is sourced from PubChem (CID 142904403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).