3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid

C31H39ClFN3O3S — CID 143905089

About 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid

3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid (PubChem CID 143905089) has the molecular formula C31H39ClFN3O3S and a molecular weight of 588.19 g/mol. Its IUPAC name is 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid
• PubChem CID: 143905089
• Molecular Formula: C31H39ClFN3O3S
• Molecular Weight: 588.19 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid
• SMILES: Cc1cc(-c2ccc(CCC(=O)O)nc2)cc(Cl)c1SN(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1F
• InChI: InChI=1S/C31H39ClFN3O3S/c1-21-16-24(23-11-12-25(34-18-23)13-14-29(38)39)17-27(32)30(21)40-36(4)20-26(37)19-35-31(2,3)15-7-9-22-8-5-6-10-28(22)33/h5-6,8,10-12,16-18,26,35,37H,7,9,13-15,19-20H2,1-4H3,(H,38,39)/t26-/m1/s1
• InChIKey: GZMNTFWTMQQIBB-AREMUKBSSA-N
• XLogP: 6.56
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.19
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid (CID 143905089) is 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid is Cc1cc(-c2ccc(CCC(=O)O)nc2)cc(Cl)c1SN(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1F.

What is the InChIKey of 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid?

The InChIKey is GZMNTFWTMQQIBB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39ClFN3O3S/c1-21-16-24(23-11-12-25(34-18-23)13-14-29(38)39)17-27(32)30(21)40-36(4)20-26(37)19-35-31(2,3)15-7-9-22-8-5-6-10-28(22)33/h5-6,8,10-12,16-18,26,35,37H,7,9,13-15,19-20H2,1-4H3,(H,38,39)/t26-/m1/s1.

What are the key properties of 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid?

3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid has a molecular weight of 588.19 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-chloro-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-methylphenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 143905089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).