(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid

C16H28N2O4 — CID 119174275

IUPAC(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)CC(=O)NC(C(=O)N1CCC[C@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C16H28N2O4/c1-10(2)8-13(19)17-14(11(3)4)15(20)18-7-5-6-12(9-18)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t12-,14?/m0/s1
InChIKeyFLOYLZDPQNCBGI-NBFOIZRFSA-N
MW312.41 g/mol
LogP1.50
Rot. Bonds6

About (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid (PubChem CID 119174275) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
PubChem CID119174275
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)CC(=O)NC(C(=O)N1CCC[C@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C16H28N2O4/c1-10(2)8-13(19)17-14(11(3)4)15(20)18-7-5-6-12(9-18)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t12-,14?/m0/s1
InChIKeyFLOYLZDPQNCBGI-NBFOIZRFSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
N-[1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 110900075
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide;hydrochloride
CID 119596599
1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 55151360
(3R)-1-[2-(carbamoylamino)-4-methylpentanoyl]piperidine-3-carboxylic acid
CID 81119735
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173519
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
(3R)-1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118974
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid (CID 119174275) is (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid is CC(C)CC(=O)NC(C(=O)N1CCC[C@H](C(=O)O)C1)C(C)C.
What is the InChIKey of (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is FLOYLZDPQNCBGI-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-10(2)8-13(19)17-14(11(3)4)15(20)18-7-5-6-12(9-18)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t12-,14?/m0/s1.
What are the key properties of (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).