[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate

C27H35FN2O6 — CID 139473136

About [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate

[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 139473136) has the molecular formula C27H35FN2O6 and a molecular weight of 502.58 g/mol. Its IUPAC name is [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 139473136
• Molecular Formula: C27H35FN2O6
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.25
• IUPAC Name: [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate
• SMILES: COc1ccnc(C(=O)N[C@H](C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2C)C(C)C)c1OC(=O)C(C)C
• InChI: InChI=1S/C27H35FN2O6/c1-14(2)22(27(33)35-18(7)17(6)20-10-9-19(28)13-16(20)5)30-25(31)23-24(36-26(32)15(3)4)21(34-8)11-12-29-23/h9-15,17-18,22H,1-8H3,(H,30,31)/t17-,18+,22-/m0/s1
• InChIKey: NPVGPCWWNIDNSB-SVMVAKDDSA-N
• XLogP: 4.59
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate (CID 139473136) is [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate is COc1ccnc(C(=O)N[C@H](C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2C)C(C)C)c1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is NPVGPCWWNIDNSB-SVMVAKDDSA-N. The full InChI is InChI=1S/C27H35FN2O6/c1-14(2)22(27(33)35-18(7)17(6)20-10-9-19(28)13-16(20)5)30-25(31)23-24(36-26(32)15(3)4)21(34-8)11-12-29-23/h9-15,17-18,22H,1-8H3,(H,30,31)/t17-,18+,22-/m0/s1.

What are the key properties of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate?

[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 502.58 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 139473136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).