methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate

C28H46F6N2O5S — CID 173394690

About methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate

methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate (PubChem CID 173394690) has the molecular formula C28H46F6N2O5S and a molecular weight of 636.74 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate
• PubChem CID: 173394690
• Molecular Formula: C28H46F6N2O5S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.30
• IUPAC Name: methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate
• SMILES: CCCCCCCCCCCCCCC=C(SC[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)OC)[C@@H](O)CCC(F)(F)F
• InChI: InChI=1S/C28H46F6N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(22(37)17-18-27(29,30)31)42-20-21(36-26(40)28(32,33)34)25(39)35-19-24(38)41-2/h16,21-22,37H,3-15,17-20H2,1-2H3,(H,35,39)(H,36,40)/t21-,22-/m0/s1
• InChIKey: MMHXWZUVYNGIPI-VXKWHMMOSA-N
• XLogP: 6.73
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate (CID 173394690) is methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate is CCCCCCCCCCCCCCC=C(SC[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)OC)[C@@H](O)CCC(F)(F)F.

What is the InChIKey of methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate?

The InChIKey is MMHXWZUVYNGIPI-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H46F6N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(22(37)17-18-27(29,30)31)42-20-21(36-26(40)28(32,33)34)25(39)35-19-24(38)41-2/h16,21-22,37H,3-15,17-20H2,1-2H3,(H,35,39)(H,36,40)/t21-,22-/m0/s1.

What are the key properties of methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate?

methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate has a molecular weight of 636.74 g/mol, XLogP of 6.73, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(4S)-1,1,1-trifluoro-4-hydroxyicos-5-en-5-yl]sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 173394690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).