[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

C27H37FN2O7 — CID 138507541

About [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (PubChem CID 138507541) has the molecular formula C27H37FN2O7 and a molecular weight of 520.60 g/mol. Its IUPAC name is [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
• PubChem CID: 138507541
• Molecular Formula: C27H37FN2O7
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.26
• IUPAC Name: [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
• SMILES: C=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](c1ccc(F)cc1C)C(C)C)=C(OCOC(C)=O)\C(=C/C)OC
• InChI: InChI=1S/C27H37FN2O7/c1-10-22(34-9)25(36-14-35-19(7)31)24(29-8)26(32)30-17(5)27(33)37-18(6)23(15(2)3)21-12-11-20(28)13-16(21)4/h10-13,15,17-18,23H,8,14H2,1-7,9H3,(H,30,32)/b22-10+,25-24+/t17-,18-,23+/m0/s1
• InChIKey: OIVDHTNBTCKTDS-IAXXLASKSA-N
• XLogP: 4.31
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?

The IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (CID 138507541) is [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.

What is the SMILES notation for [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?

The canonical SMILES for [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is C=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](c1ccc(F)cc1C)C(C)C)=C(OCOC(C)=O)\C(=C/C)OC.

What is the InChIKey of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?

The InChIKey is OIVDHTNBTCKTDS-IAXXLASKSA-N. The full InChI is InChI=1S/C27H37FN2O7/c1-10-22(34-9)25(36-14-35-19(7)31)24(29-8)26(32)30-17(5)27(33)37-18(6)23(15(2)3)21-12-11-20(28)13-16(21)4/h10-13,15,17-18,23H,8,14H2,1-7,9H3,(H,30,32)/b22-10+,25-24+/t17-,18-,23+/m0/s1.

What are the key properties of [(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?

[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate has a molecular weight of 520.60 g/mol, XLogP of 4.31, 13 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-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is sourced from PubChem (CID 138507541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).