(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C28H34F3N3O8S — CID 157117026

IUPAC(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCN(C(=O)c2c(C(N)=O)sc3c2CCCC3)CC1.N[C@H](C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4S.C8H9NO2.C2HF3O2/c1-2-24-18(23)11-7-9-20(10-8-11)17(22)14-12-5-3-4-6-13(12)25-15(14)16(19)21;9-7(8(10)11)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h11H,2-10H2,1H3,(H2,19,21);1-5,7H,9H2,(H,10,11);(H,6,7)/t;7-;/m.0./s1
InChIKeyYBEVHUMLXDLOHO-IXSARBFQSA-N
MW629.65 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 157117026) has the molecular formula C28H34F3N3O8S and a molecular weight of 629.65 g/mol. Its IUPAC name is (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID157117026
Molecular FormulaC28H34F3N3O8S
Molecular Weight629.65 g/mol
Exact Mass629.20
IUPAC Name(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCN(C(=O)c2c(C(N)=O)sc3c2CCCC3)CC1.N[C@H](C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4S.C8H9NO2.C2HF3O2/c1-2-24-18(23)11-7-9-20(10-8-11)17(22)14-12-5-3-4-6-13(12)25-15(14)16(19)21;9-7(8(10)11)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h11H,2-10H2,1H3,(H2,19,21);1-5,7H,9H2,(H,10,11);(H,6,7)/t;7-;/m.0./s1
InChIKeyYBEVHUMLXDLOHO-IXSARBFQSA-N
XLogP3.55
TPSA190.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.65
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
methyl 1-[(2R)-2-amino-2-phenylacetyl]piperidine-4-carboxylate
CID 61147926
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl 1-[[cyclopentyl(phenyl)methyl]carbamoyl]piperidine-4-carboxylate
CID 60551232
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide
CID 3901884
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 18833676
ethyl 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 45234120
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 157117026) is (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)C1CCN(C(=O)c2c(C(N)=O)sc3c2CCCC3)CC1.N[C@H](C(=O)O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YBEVHUMLXDLOHO-IXSARBFQSA-N. The full InChI is InChI=1S/C18H24N2O4S.C8H9NO2.C2HF3O2/c1-2-24-18(23)11-7-9-20(10-8-11)17(22)14-12-5-3-4-6-13(12)25-15(14)16(19)21;9-7(8(10)11)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h11H,2-10H2,1H3,(H2,19,21);1-5,7H,9H2,(H,10,11);(H,6,7)/t;7-;/m.0./s1.
What are the key properties of (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 629.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157117026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).