2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride

C16H19ClF3N3O4S — CID 25057651

IUPAC2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3N3O4S.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(20)5-13(23)22-1-2-27-16(22)15(26)21-7-14(24)25;/h4,6,9,16H,1-3,5,7,20H2,(H,21,26)(H,24,25);1H/t9-,16?;/m1./s1
InChIKeyWOBGYAIWNDXNOL-RLVYXKAOSA-N
MW441.86 g/mol
LogP0.89
Rot. Bonds7

About 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride

2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride (PubChem CID 25057651) has the molecular formula C16H19ClF3N3O4S and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride
PubChem CID25057651
Molecular FormulaC16H19ClF3N3O4S
Molecular Weight441.86 g/mol
Exact Mass441.07
IUPAC Name2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3N3O4S.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(20)5-13(23)22-1-2-27-16(22)15(26)21-7-14(24)25;/h4,6,9,16H,1-3,5,7,20H2,(H,21,26)(H,24,25);1H/t9-,16?;/m1./s1
InChIKeyWOBGYAIWNDXNOL-RLVYXKAOSA-N
XLogP0.89
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride (CID 25057651) is 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride?
The InChIKey is WOBGYAIWNDXNOL-RLVYXKAOSA-N. The full InChI is InChI=1S/C16H18F3N3O4S.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(20)5-13(23)22-1-2-27-16(22)15(26)21-7-14(24)25;/h4,6,9,16H,1-3,5,7,20H2,(H,21,26)(H,24,25);1H/t9-,16?;/m1./s1.
What are the key properties of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride?
2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride has a molecular weight of 441.86 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 25057651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).