(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid

C30H34F2N2O6 — CID 155731003

About (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155731003) has the molecular formula C30H34F2N2O6 and a molecular weight of 556.61 g/mol. Its IUPAC name is (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155731003
• Molecular Formula: C30H34F2N2O6
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.24
• IUPAC Name: (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C30H34F2N2O6/c1-16(2)34(17(3)4)15-20-12-19(10-11-21(20)23-13-26(39-6)33-14-24(23)31)30(38)40-25-9-7-8-22(27(25)32)28(35)18(5)29(36)37/h7-14,16-18,28,35H,15H2,1-6H3,(H,36,37)/t18-,28+/m0/s1
• InChIKey: VUKFQLDNDCMVAG-XDBZFTIUSA-N
• XLogP: 5.63
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid (CID 155731003) is (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is VUKFQLDNDCMVAG-XDBZFTIUSA-N. The full InChI is InChI=1S/C30H34F2N2O6/c1-16(2)34(17(3)4)15-20-12-19(10-11-21(20)23-13-26(39-6)33-14-24(23)31)30(38)40-25-9-7-8-22(27(25)32)28(35)18(5)29(36)37/h7-14,16-18,28,35H,15H2,1-6H3,(H,36,37)/t18-,28+/m0/s1.

What are the key properties of (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid?

(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 556.61 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155731003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).