[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride

C27H41ClFN3O6S — CID 158190047

About [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride

[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride (PubChem CID 158190047) has the molecular formula C27H41ClFN3O6S and a molecular weight of 590.16 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
• PubChem CID: 158190047
• Molecular Formula: C27H41ClFN3O6S
• Molecular Weight: 590.16 g/mol
• Exact Mass: 589.24
• IUPAC Name: [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
• SMILES: CCCN(CCC)S(=O)(=O)CCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1cc(O)cc(F)c1.Cl
• InChI: InChI=1S/C27H40FN3O6S.ClH/c1-4-10-31(11-5-2)38(34,35)12-9-27(33)37-26(19-30-18-20-7-6-8-24(15-20)36-3)25(29)16-21-13-22(28)17-23(32)14-21;/h6-8,13-15,17,25-26,30,32H,4-5,9-12,16,18-19,29H2,1-3H3;1H/t25-,26+;/m0./s1
• InChIKey: FZQFGAOYJFJFBA-ZDGKEXRSSA-N
• XLogP: 3.38
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.16
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride?

The IUPAC name of [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride (CID 158190047) is [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride?

The canonical SMILES for [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride is CCCN(CCC)S(=O)(=O)CCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1cc(O)cc(F)c1.Cl.

What is the InChIKey of [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride?

The InChIKey is FZQFGAOYJFJFBA-ZDGKEXRSSA-N. The full InChI is InChI=1S/C27H40FN3O6S.ClH/c1-4-10-31(11-5-2)38(34,35)12-9-27(33)37-26(19-30-18-20-7-6-8-24(15-20)36-3)25(29)16-21-13-22(28)17-23(32)14-21;/h6-8,13-15,17,25-26,30,32H,4-5,9-12,16,18-19,29H2,1-3H3;1H/t25-,26+;/m0./s1.

What are the key properties of [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride?

[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride has a molecular weight of 590.16 g/mol, XLogP of 3.38, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride is sourced from PubChem (CID 158190047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).