(3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C24H35F3N2O7 — CID 68538718

About (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68538718) has the molecular formula C24H35F3N2O7 and a molecular weight of 520.55 g/mol. Its IUPAC name is (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68538718
• Molecular Formula: C24H35F3N2O7
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.24
• IUPAC Name: (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H34N2O5.C2HF3O2/c1-13(2)15-8-7-9-16(14(3)4)20(15)29-19(27)11-22(5,6)12-24-21(28)17(23)10-18(25)26;3-2(4,5)1(6)7/h7-9,13-14,17H,10-12,23H2,1-6H3,(H,24,28)(H,25,26);(H,6,7)/t17-;/m0./s1
• InChIKey: OMYCYAJGRMEVJE-LMOVPXPDSA-N
• XLogP: 3.81
• TPSA: 156.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 68538718) is (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OMYCYAJGRMEVJE-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H34N2O5.C2HF3O2/c1-13(2)15-8-7-9-16(14(3)4)20(15)29-19(27)11-22(5,6)12-24-21(28)17(23)10-18(25)26;3-2(4,5)1(6)7/h7-9,13-14,17H,10-12,23H2,1-6H3,(H,24,28)(H,25,26);(H,6,7)/t17-;/m0./s1.

What are the key properties of (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 520.55 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68538718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).