[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C27H28F2N2O7 — CID 121463964

About [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121463964) has the molecular formula C27H28F2N2O7 and a molecular weight of 530.52 g/mol. Its IUPAC name is [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121463964
• Molecular Formula: C27H28F2N2O7
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.19
• IUPAC Name: [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccc(F)c(C(c2cc(OC)ccc2F)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1
• InChI: InChI=1S/C27H28F2N2O7/c1-14(31-26(33)24-25(32)22(37-5)10-11-30-24)27(34)38-15(2)23(18-12-16(35-3)6-8-20(18)28)19-13-17(36-4)7-9-21(19)29/h6-15,23,32H,1-5H3,(H,31,33)/t14-,15-/m0/s1
• InChIKey: WKFLUUKYZGCZLX-GJZGRUSLSA-N
• XLogP: 3.97
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121463964) is [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccc(F)c(C(c2cc(OC)ccc2F)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1.

What is the InChIKey of [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is WKFLUUKYZGCZLX-GJZGRUSLSA-N. The full InChI is InChI=1S/C27H28F2N2O7/c1-14(31-26(33)24-25(32)22(37-5)10-11-30-24)27(34)38-15(2)23(18-12-16(35-3)6-8-20(18)28)19-13-17(36-4)7-9-21(19)29/h6-15,23,32H,1-5H3,(H,31,33)/t14-,15-/m0/s1.

What are the key properties of [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 530.52 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121463964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).