2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid

C17H21F4N3O3 — CID 122091506

About 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122091506) has the molecular formula C17H21F4N3O3 and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122091506
• Molecular Formula: C17H21F4N3O3
• Molecular Weight: 391.37 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N[C@@H](c2ccc(F)cc2)C(F)(F)F)C1
• InChI: InChI=1S/C17H21F4N3O3/c1-2-24(9-14(25)26)13-7-12(8-13)22-16(27)23-15(17(19,20)21)10-3-5-11(18)6-4-10/h3-6,12-13,15H,2,7-9H2,1H3,(H,25,26)(H2,22,23,27)/t12?,13?,15-/m0/s1
• InChIKey: RZZDHDXMIUZDJR-PIMMBPRGSA-N
• XLogP: 2.67
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.37
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122091506) is 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N[C@@H](c2ccc(F)cc2)C(F)(F)F)C1.

What is the InChIKey of 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid?

The InChIKey is RZZDHDXMIUZDJR-PIMMBPRGSA-N. The full InChI is InChI=1S/C17H21F4N3O3/c1-2-24(9-14(25)26)13-7-12(8-13)22-16(27)23-15(17(19,20)21)10-3-5-11(18)6-4-10/h3-6,12-13,15H,2,7-9H2,1H3,(H,25,26)(H2,22,23,27)/t12?,13?,15-/m0/s1.

What are the key properties of 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 391.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122091506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).