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

C18H23ClF3N3O4S — CID 25057649

IUPACethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CNC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C18H22F3N3O4S.ClH/c1-2-28-16(26)9-23-17(27)18-24(3-4-29-18)15(25)7-11(22)5-10-6-13(20)14(21)8-12(10)19;/h6,8,11,18H,2-5,7,9,22H2,1H3,(H,23,27);1H/t11-,18?;/m1./s1
InChIKeyVTIJFMYSMRMGJB-QPSJMSKFSA-N
MW469.91 g/mol
LogP1.37
Rot. Bonds8

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

ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride (PubChem CID 25057649) has the molecular formula C18H23ClF3N3O4S and a molecular weight of 469.91 g/mol. Its IUPAC name is ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride
PubChem CID25057649
Molecular FormulaC18H23ClF3N3O4S
Molecular Weight469.91 g/mol
Exact Mass469.10
IUPAC Nameethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CNC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C18H22F3N3O4S.ClH/c1-2-28-16(26)9-23-17(27)18-24(3-4-29-18)15(25)7-11(22)5-10-6-13(20)14(21)8-12(10)19;/h6,8,11,18H,2-5,7,9,22H2,1H3,(H,23,27);1H/t11-,18?;/m1./s1
InChIKeyVTIJFMYSMRMGJB-QPSJMSKFSA-N
XLogP1.37
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
Penethamate hydriodide
CID 71796
methyl 3-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)thiazolidine-2-carboxylate HCl
CID 25055827
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride
CID 25056090
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
Benzylpenicillin beta-diethylaminoethyl ester
CID 71797
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-Gly-OH.HCl
CID 25057651
Boc-Pro-Phe-Met-Gly-OMe
CID 155552664
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-NMe2.HCl
CID 25057399
ethyl 2-{[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}acetate
CID 45926902
Sodium benzylpenicilloate
CID 76957921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride (CID 25057649) is ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride is CCOC(=O)CNC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride?
The InChIKey is VTIJFMYSMRMGJB-QPSJMSKFSA-N. The full InChI is InChI=1S/C18H22F3N3O4S.ClH/c1-2-28-16(26)9-23-17(27)18-24(3-4-29-18)15(25)7-11(22)5-10-6-13(20)14(21)8-12(10)19;/h6,8,11,18H,2-5,7,9,22H2,1H3,(H,23,27);1H/t11-,18?;/m1./s1.
What are the key properties of ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride?
ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride has a molecular weight of 469.91 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]acetate;hydrochloride is sourced from PubChem (CID 25057649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).