methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C20H25FN4O3S — CID 9069619

About methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 9069619) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
• PubChem CID: 9069619
• Molecular Formula: C20H25FN4O3S
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.16
• IUPAC Name: methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
• SMILES: C=CCn1c(SCC(=O)N[C@@H](C(=O)OC)[C@H](C)CC)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C20H25FN4O3S/c1-5-11-25-18(14-7-9-15(21)10-8-14)23-24-20(25)29-12-16(26)22-17(13(3)6-2)19(27)28-4/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,26)/t13-,17-/m1/s1
• InChIKey: LKTAEXYRLMUTPX-CXAGYDPISA-N
• XLogP: 3.07
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?

The IUPAC name of methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 9069619) is methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

What is the SMILES notation for methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?

The canonical SMILES for methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is C=CCn1c(SCC(=O)N[C@@H](C(=O)OC)[C@H](C)CC)nnc1-c1ccc(F)cc1.

What is the InChIKey of methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?

The InChIKey is LKTAEXYRLMUTPX-CXAGYDPISA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-5-11-25-18(14-7-9-15(21)10-8-14)23-24-20(25)29-12-16(26)22-17(13(3)6-2)19(27)28-4/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,26)/t13-,17-/m1/s1.

What are the key properties of methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?

methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 420.51 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 9069619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).