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

C30H35FN2O6 — CID 155348062

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

(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155348062) has the molecular formula C30H35FN2O6 and a molecular weight of 538.62 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]oxyphenyl]-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]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155348062
• Molecular Formula: C30H35FN2O6
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.25
• IUPAC Name: (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C30H35FN2O6/c1-17(2)33(18(3)4)16-22-12-21(10-11-24(22)25-14-27(38-6)32-15-26(25)31)30(37)39-23-9-7-8-20(13-23)28(34)19(5)29(35)36/h7-15,17-19,28,34H,16H2,1-6H3,(H,35,36)/t19-,28+/m0/s1
• InChIKey: YUONFSLMHOFUTN-HMILPKGGSA-N
• XLogP: 5.49
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.49
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]oxyphenyl]-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]oxyphenyl]-3-hydroxy-2-methylpropanoic acid (CID 155348062) is (2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-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]oxyphenyl]-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]oxyphenyl]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)[C@H](C)C(=O)O)c3)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]oxyphenyl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is YUONFSLMHOFUTN-HMILPKGGSA-N. The full InChI is InChI=1S/C30H35FN2O6/c1-17(2)33(18(3)4)16-22-12-21(10-11-24(22)25-14-27(38-6)32-15-26(25)31)30(37)39-23-9-7-8-20(13-23)28(34)19(5)29(35)36/h7-15,17-19,28,34H,16H2,1-6H3,(H,35,36)/t19-,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]oxyphenyl]-3-hydroxy-2-methylpropanoic acid?

(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 538.62 g/mol, XLogP of 5.49, 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]oxyphenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155348062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).