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

C16H28N2O4 — CID 120614310

IUPAC(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCCN(C(=O)CCC)C1)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-3-5-9-13(16(21)22)17-15(20)12-8-6-10-18(11-12)14(19)7-4-2/h12-13H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyYFUAHGXPFGGNGS-ABLWVSNPSA-N
MW312.41 g/mol
LogP1.78
Rot. Bonds8

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

(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid (PubChem CID 120614310) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
PubChem CID120614310
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCCN(C(=O)CCC)C1)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-3-5-9-13(16(21)22)17-15(20)12-8-6-10-18(11-12)14(19)7-4-2/h12-13H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyYFUAHGXPFGGNGS-ABLWVSNPSA-N
XLogP1.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid
CID 119212197
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 43630634
3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219172
N-(3-aminopropyl)-1-butanoylpiperidine-3-carboxamide;hydrochloride
CID 119407805
(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 135300976
1-(3-aminopropanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119311679
1-[4-(methylamino)butanoyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 119763223
(2R)-2-[(1-acetylpiperidine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80748785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid (CID 120614310) is (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C1CCCN(C(=O)CCC)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid?
The InChIKey is YFUAHGXPFGGNGS-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-3-5-9-13(16(21)22)17-15(20)12-8-6-10-18(11-12)14(19)7-4-2/h12-13H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid?
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).