2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid

C26H29F4N3O5S — CID 25055061

About 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid (PubChem CID 25055061) has the molecular formula C26H29F4N3O5S and a molecular weight of 571.59 g/mol. Its IUPAC name is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid
• PubChem CID: 25055061
• Molecular Formula: C26H29F4N3O5S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid
• SMILES: CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1)C(=O)O
• InChI: InChI=1S/C26H29F4N3O5S/c1-13(2)23(26(36)37)38-17-4-3-14(18(27)10-17)12-32-24(35)25-33(5-6-39-25)22(34)9-16(31)7-15-8-20(29)21(30)11-19(15)28/h3-4,8,10-11,13,16,23,25H,5-7,9,12,31H2,1-2H3,(H,32,35)(H,36,37)/t16-,23?,25?/m1/s1
• InChIKey: RTXZHWSXDYQYRP-UOMYTMTESA-N
• XLogP: 3.21
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid?

The IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid (CID 25055061) is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid.

What is the SMILES notation for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid?

The canonical SMILES for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid is CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1)C(=O)O.

What is the InChIKey of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid?

The InChIKey is RTXZHWSXDYQYRP-UOMYTMTESA-N. The full InChI is InChI=1S/C26H29F4N3O5S/c1-13(2)23(26(36)37)38-17-4-3-14(18(27)10-17)12-32-24(35)25-33(5-6-39-25)22(34)9-16(31)7-15-8-20(29)21(30)11-19(15)28/h3-4,8,10-11,13,16,23,25H,5-7,9,12,31H2,1-2H3,(H,32,35)(H,36,37)/t16-,23?,25?/m1/s1.

What are the key properties of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid?

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid has a molecular weight of 571.59 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 25055061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).