dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

C26H30F3NO6 — CID 101069646

About dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 101069646) has the molecular formula C26H30F3NO6 and a molecular weight of 509.52 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
• PubChem CID: 101069646
• Molecular Formula: C26H30F3NO6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
• SMILES: C=CC(C)(C)[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC
• InChI: InChI=1S/C26H30F3NO6/c1-7-24(3,4)25(34,23(33)36-6)15-20(21(31)35-5)30(22(32)26(27,28)29)16(2)18-14-10-12-17-11-8-9-13-19(17)18/h7-14,16,20,34H,1,15H2,2-6H3/t16-,20+,25-/m1/s1
• InChIKey: QYUVKXOAWWUTRF-UHUZZHMISA-N
• XLogP: 4.34
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?

The IUPAC name of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 101069646) is dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.

What is the SMILES notation for dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?

The canonical SMILES for dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is C=CC(C)(C)[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC.

What is the InChIKey of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?

The InChIKey is QYUVKXOAWWUTRF-UHUZZHMISA-N. The full InChI is InChI=1S/C26H30F3NO6/c1-7-24(3,4)25(34,23(33)36-6)15-20(21(31)35-5)30(22(32)26(27,28)29)16(2)18-14-10-12-17-11-8-9-13-19(17)18/h7-14,16,20,34H,1,15H2,2-6H3/t16-,20+,25-/m1/s1.

What are the key properties of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?

dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 509.52 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 101069646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).