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

C24H33F3N4O4S — CID 25057134

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

2-[4-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]piperidin-1-yl]-3-methylbutanoic acid (PubChem CID 25057134) has the molecular formula C24H33F3N4O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[4-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]piperidin-1-yl]-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]piperidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 25057134
• Molecular Formula: C24H33F3N4O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[4-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]piperidin-1-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1CCC(NC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
• InChI: InChI=1S/C24H33F3N4O4S/c1-13(2)21(24(34)35)30-5-3-16(4-6-30)29-22(33)23-31(7-8-36-23)20(32)11-15(28)9-14-10-18(26)19(27)12-17(14)25/h10,12-13,15-16,21,23H,3-9,11,28H2,1-2H3,(H,29,33)(H,34,35)/t15-,21?,23?/m1/s1
• InChIKey: NXKWJBXNSVGUHO-UWFASSMRSA-N
• XLogP: 1.96
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	1.96
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]piperidin-1-yl]-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]piperidin-1-yl]-3-methylbutanoic acid (CID 25057134) is 2-[4-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]piperidin-1-yl]-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]piperidin-1-yl]-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]piperidin-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCC(NC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.

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

The InChIKey is NXKWJBXNSVGUHO-UWFASSMRSA-N. The full InChI is InChI=1S/C24H33F3N4O4S/c1-13(2)21(24(34)35)30-5-3-16(4-6-30)29-22(33)23-31(7-8-36-23)20(32)11-15(28)9-14-10-18(26)19(27)12-17(14)25/h10,12-13,15-16,21,23H,3-9,11,28H2,1-2H3,(H,29,33)(H,34,35)/t15-,21?,23?/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]piperidin-1-yl]-3-methylbutanoic acid?

2-[4-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]piperidin-1-yl]-3-methylbutanoic acid has a molecular weight of 530.61 g/mol, XLogP of 1.96, 9 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]piperidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 25057134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).