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

C14H16ClF3N2O3S — CID 25056090

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H15F3N2O3S.ClH/c15-9-6-11(17)10(16)4-7(9)3-8(18)5-12(20)19-1-2-23-13(19)14(21)22;/h4,6,8,13H,1-3,5,18H2,(H,21,22);1H/t8-,13?;/m1./s1
InChIKeySWYOAVDSKIKHMN-NGBPQLLPSA-N
MW384.81 g/mol
LogP1.77
Rot. Bonds5

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

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride (PubChem CID 25056090) has the molecular formula C14H16ClF3N2O3S and a molecular weight of 384.81 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride
PubChem CID25056090
Molecular FormulaC14H16ClF3N2O3S
Molecular Weight384.81 g/mol
Exact Mass384.05
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H15F3N2O3S.ClH/c15-9-6-11(17)10(16)4-7(9)3-8(18)5-12(20)19-1-2-23-13(19)14(21)22;/h4,6,8,13H,1-3,5,18H2,(H,21,22);1H/t8-,13?;/m1./s1
InChIKeySWYOAVDSKIKHMN-NGBPQLLPSA-N
XLogP1.77
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Benzylpenicilloic acid
CID 445702
Penilloic acid
CID 255293
Penicilloate
CID 98994
(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 11722557
Benzylpenilloic acid
CID 2825766
methyl 3-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)thiazolidine-2-carboxylate HCl
CID 25055827
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-NHBn.HCl
CID 25056092
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-morpholide.HCl
CID 25056874
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-piperazide.HCl
CID 25057395
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-Gly-OEt.HCl
CID 25057649
(R)-3-Amino-4-(2-fluoro-phenyl)-1-thiazolidin-3-yl-butan-1-one
CID 44394238
(R)-3-Amino-4-phenyl-1-thiazolidin-3-yl-butan-1-one
CID 44393611

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride (CID 25056090) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride?
The InChIKey is SWYOAVDSKIKHMN-NGBPQLLPSA-N. The full InChI is InChI=1S/C14H15F3N2O3S.ClH/c15-9-6-11(17)10(16)4-7(9)3-8(18)5-12(20)19-1-2-23-13(19)14(21)22;/h4,6,8,13H,1-3,5,18H2,(H,21,22);1H/t8-,13?;/m1./s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride has a molecular weight of 384.81 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 25056090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).