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

C16H28N2O4 — CID 119212197

IUPAC2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCC(=O)N1CCCC(C(=O)NC(C(=O)O)C(C)CC)C1
InChIInChI=1S/C16H28N2O4/c1-4-7-13(19)18-9-6-8-12(10-18)15(20)17-14(16(21)22)11(3)5-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyPOXJATAIYTXFOI-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.64
Rot. Bonds7

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

2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119212197) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119212197
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCC(=O)N1CCCC(C(=O)NC(C(=O)O)C(C)CC)C1
InChIInChI=1S/C16H28N2O4/c1-4-7-13(19)18-9-6-8-12(10-18)15(20)17-14(16(21)22)11(3)5-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyPOXJATAIYTXFOI-UHFFFAOYSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S,3S)-3-methyl-2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119193921
3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219172
1-(3-aminopropanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119311679
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
1-(4-aminopentanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 120561824
1-[4-(methylamino)butanoyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 119763223
(3R)-N-ethyl-1-(4-methylpentanoyl)piperidine-3-carboxamide
CID 94884745
4-[(1-butanoylpiperidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 119201418

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid (CID 119212197) is 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid is CCCC(=O)N1CCCC(C(=O)NC(C(=O)O)C(C)CC)C1.
What is the InChIKey of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is POXJATAIYTXFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-4-7-13(19)18-9-6-8-12(10-18)15(20)17-14(16(21)22)11(3)5-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid?
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119212197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).