(5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid

C20H21F5N4O6 — CID 66623337

About (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid

(5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid (PubChem CID 66623337) has the molecular formula C20H21F5N4O6 and a molecular weight of 508.40 g/mol. Its IUPAC name is (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid
• PubChem CID: 66623337
• Molecular Formula: C20H21F5N4O6
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.14
• IUPAC Name: (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid
• SMILES: CC(=O)N(NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1cc(C(F)(F)F)on1
• InChI: InChI=1S/C20H21F5N4O6/c1-11(30)29(26-9-12-4-2-6-14(21)18(12)22)13(5-3-7-17(31)32)10-34-19(33)27-16-8-15(35-28-16)20(23,24)25/h2,4,6,8,13,26H,3,5,7,9-10H2,1H3,(H,31,32)(H,27,28,33)/t13-/m0/s1
• InChIKey: VSJOXEIOOPSDCS-ZDUSSCGKSA-N
• XLogP: 3.70
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid?

The IUPAC name of (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid (CID 66623337) is (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid.

What is the SMILES notation for (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid?

The canonical SMILES for (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid is CC(=O)N(NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1cc(C(F)(F)F)on1.

What is the InChIKey of (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid?

The InChIKey is VSJOXEIOOPSDCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F5N4O6/c1-11(30)29(26-9-12-4-2-6-14(21)18(12)22)13(5-3-7-17(31)32)10-34-19(33)27-16-8-15(35-28-16)20(23,24)25/h2,4,6,8,13,26H,3,5,7,9-10H2,1H3,(H,31,32)(H,27,28,33)/t13-/m0/s1.

What are the key properties of (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid?

(5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid has a molecular weight of 508.40 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid is sourced from PubChem (CID 66623337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).