(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid

C21H32N2O3 — CID 120614792

IUPAC(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-3-4-10-19(21(25)26)22-20(24)16(2)23-13-11-18(12-14-23)15-17-8-6-5-7-9-17/h5-9,16,18-19H,3-4,10-15H2,1-2H3,(H,22,24)(H,25,26)/t16?,19-/m0/s1
InChIKeyXQPAAKOPPAUMIV-CVMIBEPCSA-N
MW360.50 g/mol
LogP3.09
Rot. Bonds9

About (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid

(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid (PubChem CID 120614792) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid
PubChem CID120614792
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-3-4-10-19(21(25)26)22-20(24)16(2)23-13-11-18(12-14-23)15-17-8-6-5-7-9-17/h5-9,16,18-19H,3-4,10-15H2,1-2H3,(H,22,24)(H,25,26)/t16?,19-/m0/s1
InChIKeyXQPAAKOPPAUMIV-CVMIBEPCSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid
CID 120615005
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
2-(4-benzylpiperidin-1-yl)-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119502046
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
2-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 83052069
(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 69164400
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2S)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537907
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid (CID 120614792) is (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid?
The InChIKey is XQPAAKOPPAUMIV-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-3-4-10-19(21(25)26)22-20(24)16(2)23-13-11-18(12-14-23)15-17-8-6-5-7-9-17/h5-9,16,18-19H,3-4,10-15H2,1-2H3,(H,22,24)(H,25,26)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid?
(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid has a molecular weight of 360.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).