ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate

C25H29F3N4O4S — CID 143724101

About ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate

ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate (PubChem CID 143724101) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate
• PubChem CID: 143724101
• Molecular Formula: C25H29F3N4O4S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.19
• IUPAC Name: ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate
• SMILES: CCOC(=O)CNc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
• InChI: InChI=1S/C25H29F3N4O4S/c1-2-36-23(34)14-30-18-5-3-15(4-6-18)13-31-24(35)25-32(7-8-37-25)22(33)11-17(29)9-16-10-20(27)21(28)12-19(16)26/h3-6,10,12,17,25,30H,2,7-9,11,13-14,29H2,1H3,(H,31,35)/t17-,25-/m1/s1
• InChIKey: AZGKUSKDGCYYGH-CRICUBBOSA-N
• XLogP: 2.56
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate (CID 143724101) is ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate.

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

The canonical SMILES for ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate is CCOC(=O)CNc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.

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

The InChIKey is AZGKUSKDGCYYGH-CRICUBBOSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-2-36-23(34)14-30-18-5-3-15(4-6-18)13-31-24(35)25-32(7-8-37-25)22(33)11-17(29)9-16-10-20(27)21(28)12-19(16)26/h3-6,10,12,17,25,30H,2,7-9,11,13-14,29H2,1H3,(H,31,35)/t17-,25-/m1/s1.

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

ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate has a molecular weight of 538.59 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate is sourced from PubChem (CID 143724101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).