[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate

C27H35FN2O7 — CID 135199252

About [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate

[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate (PubChem CID 135199252) has the molecular formula C27H35FN2O7 and a molecular weight of 518.58 g/mol. Its IUPAC name is [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 135199252
• Molecular Formula: C27H35FN2O7
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](c2ccc(F)cc2C)C(C)C)c1OC(=O)OC(C)C
• InChI: InChI=1S/C27H35FN2O7/c1-14(2)22(20-10-9-19(28)13-16(20)5)18(7)36-26(32)17(6)30-25(31)23-24(21(34-8)11-12-29-23)37-27(33)35-15(3)4/h9-15,17-18,22H,1-8H3,(H,30,31)/t17-,18-,22+/m0/s1
• InChIKey: AFEOBTKYGGFWLN-NPPFBWRTSA-N
• XLogP: 4.95
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate (CID 135199252) is [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](c2ccc(F)cc2C)C(C)C)c1OC(=O)OC(C)C.

What is the InChIKey of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is AFEOBTKYGGFWLN-NPPFBWRTSA-N. The full InChI is InChI=1S/C27H35FN2O7/c1-14(2)22(20-10-9-19(28)13-16(20)5)18(7)36-26(32)17(6)30-25(31)23-24(21(34-8)11-12-29-23)37-27(33)35-15(3)4/h9-15,17-18,22H,1-8H3,(H,30,31)/t17-,18-,22+/m0/s1.

What are the key properties of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate?

[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 518.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 135199252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).