3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid

C16H29NO4 — CID 129414659

IUPAC3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESCC(C)CCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C16H29NO4/c1-12(2)8-10-21-13(3)16(20)17-9-4-5-14(11-17)6-7-15(18)19/h12-14H,4-11H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyZTJYVXFNTMPTRW-KGLIPLIRSA-N
MW299.41 g/mol
LogP2.54
Rot. Bonds8

About 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 129414659) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID129414659
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESCC(C)CCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C16H29NO4/c1-12(2)8-10-21-13(3)16(20)17-9-4-5-14(11-17)6-7-15(18)19/h12-14H,4-11H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyZTJYVXFNTMPTRW-KGLIPLIRSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1,4-Dioxane-2-carbonyl)piperidin-3-yl]propanoic acid
CID 61706320
3-[1-(Oxolane-2-carbonyl)piperidin-3-yl]propanoic acid
CID 61707077
6-(2-Ethoxypropanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175136
3-[1-(2-Cycloheptyloxypropanoyl)piperidin-3-yl]propanoic acid
CID 120247475
1-(2-Methoxypropanoyl)-2-methylpiperidine-3-carboxylic acid
CID 171359805
3-[(3R)-1-[(2R)-2-(oxan-4-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 129402382
3-[(3S)-1-acetyl-3-methoxypiperidin-3-yl]propanoic acid
CID 129591253
3-[1-[2-(2,2,2-Trifluoroethoxy)acetyl]piperidin-3-yl]butanoic acid
CID 103206147
3-[1-[2-(2,2,2-Trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
CID 103932893
3-[1-[2-(2,2,2-Trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 120247725
3-[(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124689516
3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124689521

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid (CID 129414659) is 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid is CC(C)CCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is ZTJYVXFNTMPTRW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29NO4/c1-12(2)8-10-21-13(3)16(20)17-9-4-5-14(11-17)6-7-15(18)19/h12-14H,4-11H2,1-3H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(2R)-2-(3-methylbutoxy)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 129414659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).