(3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C18H23F3N2O5 — CID 70237065

IUPAC(3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CCC(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c17-14(11-15(19)20)16(21)18-8-6-13(7-9-18)10-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-14H,6-11,17H2,(H,19,20);(H,6,7)/t14-;/m0./s1
InChIKeyJMRGJXCPONABFX-UQKRIMTDSA-N
MW404.39 g/mol
LogP1.90
Rot. Bonds5

About (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70237065) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70237065
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name(3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CCC(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c17-14(11-15(19)20)16(21)18-8-6-13(7-9-18)10-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-14H,6-11,17H2,(H,19,20);(H,6,7)/t14-;/m0./s1
InChIKeyJMRGJXCPONABFX-UQKRIMTDSA-N
XLogP1.90
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
CID 119494
(2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CID 111054
1-{4-Oxo-4-[(4-phenylbutan-2-yl)amino]butanoyl}piperidine-4-carboxylic acid
CID 16466297
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 20639626
2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid
CID 118292440
[1-(3,4-Difluorobenzyl)-3-oxo-2-piperazinyl]acetic acid
CID 2997341
[3-Oxo-1-(3-phenylpropyl)-2-piperazinyl]-acetic acid
CID 2997405
5-Fluoro-3-[(S)-3-methyl-2-(3-phenyl-propionylamino)-butyrylamino]-4-oxo-pentanoic acid
CID 44395208
(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535889
(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535891
trans-4-((4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)(methyl)amino)-4-oxobutanoic acid
CID 53324144
US9994546, Example 130
CID 118297937

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 70237065) is (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)O)C(=O)N1CCC(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JMRGJXCPONABFX-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22N2O3.C2HF3O2/c17-14(11-15(19)20)16(21)18-8-6-13(7-9-18)10-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-14H,6-11,17H2,(H,19,20);(H,6,7)/t14-;/m0./s1.
What are the key properties of (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70237065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).