(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid

C20H28N2O4 — CID 120614834

IUPAC(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-3-4-11-16(18(24)25)21-19(26)20(2)12-8-13-22(14-20)17(23)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H,21,26)(H,24,25)/t16-,20?/m0/s1
InChIKeyPBSBTOQUMWISHA-DJZRFWRSSA-N
MW360.45 g/mol
LogP2.69
Rot. Bonds7

About (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid

(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid (PubChem CID 120614834) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid
PubChem CID120614834
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-3-4-11-16(18(24)25)21-19(26)20(2)12-8-13-22(14-20)17(23)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H,21,26)(H,24,25)/t16-,20?/m0/s1
InChIKeyPBSBTOQUMWISHA-DJZRFWRSSA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide
CID 75447821
1-benzoyl-3-methyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119502630
1-benzoyl-N-[(1-hydroxycyclobutyl)methyl]-3-methylpiperidine-3-carboxamide
CID 111539458
N-(2-amino-2-methylpropyl)-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119628747
1-benzoyl-3-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119452421
(2S)-2-[(1-phenylcyclobutanecarbonyl)amino]hexanoic acid
CID 107144402
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
CID 119548819
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119548818
(2S)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]hexanoic acid
CID 107146319
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid (CID 120614834) is (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid?
The InChIKey is PBSBTOQUMWISHA-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-4-11-16(18(24)25)21-19(26)20(2)12-8-13-22(14-20)17(23)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H,21,26)(H,24,25)/t16-,20?/m0/s1.
What are the key properties of (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid?
(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).