ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

C42H56F6N4O11S2 — CID 158774877

IUPACethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CCOC(=O)[C@@H]1SCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.CCOC(=O)[C@H]1NCCS1
InChIInChI=1S/C21H27F3N2O5S.C15H18F3NO4.C6H11NO2S/c1-5-30-19(28)18-26(6-7-32-18)17(27)10-13(25-20(29)31-21(2,3)4)8-12-9-15(23)16(24)11-14(12)22;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-2-9-6(8)5-7-3-4-10-5/h9,11,13,18H,5-8,10H2,1-4H3,(H,25,29);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5,7H,2-4H2,1H3/t13-,18+;9-;5-/m110/s1
InChIKeyIQISESQIPLTSEF-YWJASNIYSA-N
MW971.05 g/mol
LogP6.62
Rot. Bonds14

About ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 158774877) has the molecular formula C42H56F6N4O11S2 and a molecular weight of 971.05 g/mol. Its IUPAC name is ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Nameethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID158774877
Molecular FormulaC42H56F6N4O11S2
Molecular Weight971.05 g/mol
Exact Mass970.33
IUPAC Nameethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CCOC(=O)[C@@H]1SCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.CCOC(=O)[C@H]1NCCS1
InChIInChI=1S/C21H27F3N2O5S.C15H18F3NO4.C6H11NO2S/c1-5-30-19(28)18-26(6-7-32-18)17(27)10-13(25-20(29)31-21(2,3)4)8-12-9-15(23)16(24)11-14(12)22;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-2-9-6(8)5-7-3-4-10-5/h9,11,13,18H,5-8,10H2,1-4H3,(H,25,29);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5,7H,2-4H2,1H3/t13-,18+;9-;5-/m110/s1
InChIKeyIQISESQIPLTSEF-YWJASNIYSA-N
XLogP6.62
TPSA198.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.05
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid with MolForge

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Related Compounds

2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid
CID 69096189
ethyl 3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate
CID 57498677
tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 91013533
2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride
CID 160550104
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143303284
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
CID 68716377

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 158774877) is ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CCOC(=O)[C@@H]1SCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.CCOC(=O)[C@H]1NCCS1.
What is the InChIKey of ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is IQISESQIPLTSEF-YWJASNIYSA-N. The full InChI is InChI=1S/C21H27F3N2O5S.C15H18F3NO4.C6H11NO2S/c1-5-30-19(28)18-26(6-7-32-18)17(27)10-13(25-20(29)31-21(2,3)4)8-12-9-15(23)16(24)11-14(12)22;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-2-9-6(8)5-7-3-4-10-5/h9,11,13,18H,5-8,10H2,1-4H3,(H,25,29);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5,7H,2-4H2,1H3/t13-,18+;9-;5-/m110/s1.
What are the key properties of ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 971.05 g/mol, XLogP of 6.62, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 158774877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).