1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid

C16H22N2O3 — CID 104984119

IUPAC1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
SMILESN[C@@H](CCc1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c17-14(7-6-12-4-2-1-3-5-12)15(19)18-10-8-13(9-11-18)16(20)21/h1-5,13-14H,6-11,17H2,(H,20,21)/t14-/m0/s1
InChIKeyROEORGHTODEVLB-AWEZNQCLSA-N
MW290.36 g/mol
LogP1.27
Rot. Bonds5

About 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid

1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 104984119) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
PubChem CID104984119
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
SMILESN[C@@H](CCc1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c17-14(7-6-12-4-2-1-3-5-12)15(19)18-10-8-13(9-11-18)16(20)21/h1-5,13-14H,6-11,17H2,(H,20,21)/t14-/m0/s1
InChIKeyROEORGHTODEVLB-AWEZNQCLSA-N
XLogP1.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
(2S)-2-amino-1-[4-(3-methylbutoxy)piperidin-1-yl]-4-phenylbutan-1-one
CID 155955397
1-(2-methyl-5-phenylpentanoyl)piperidine-4-carboxylic acid
CID 120512247
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
4-[(2S)-2-amino-4-phenylbutanoyl]morpholine-2-carboxylic acid
CID 104984264
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 104984443
(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 104984171
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid (CID 104984119) is 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid is N[C@@H](CCc1ccccc1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is ROEORGHTODEVLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-14(7-6-12-4-2-1-3-5-12)15(19)18-10-8-13(9-11-18)16(20)21/h1-5,13-14H,6-11,17H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 104984119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).