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

C₂₉H₃₃FN₂O₆ — CID 155731051

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

(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155731051) has the molecular formula C₂₉H₃₃FN₂O₆ and a molecular weight of 524.59 g/mol. Its IUPAC name is (2S,3R)-3-[3-[3-[[ethyl(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-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155731051
• Molecular Formula: C₂₉H₃₃FN₂O₆
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C
• InChI: InChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-21-12-20(10-11-23(21)24-14-26(37-5)31-15-25(24)30)29(36)38-22-9-7-8-19(13-22)27(33)18(4)28(34)35/h7-15,17-18,27,33H,6,16H2,1-5H3,(H,34,35)/t18-,27+/m0/s1
• InChIKey: GGZLKKXAHXKPTO-XRHLQHRESA-N
• XLogP: 5.10
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.10
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-[[ethyl(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-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid (CID 155731051) is (2S,3R)-3-[3-[3-[[ethyl(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-[[ethyl(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-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid is CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.

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

The InChIKey is GGZLKKXAHXKPTO-XRHLQHRESA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-21-12-20(10-11-23(21)24-14-26(37-5)31-15-25(24)30)29(36)38-22-9-7-8-19(13-22)27(33)18(4)28(34)35/h7-15,17-18,27,33H,6,16H2,1-5H3,(H,34,35)/t18-,27+/m0/s1.

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

(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 524.59 g/mol, XLogP of 5.10, 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-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155731051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731051 — identifiers, structure, computed properties (public domain)

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