(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid

C18H33N2O4+ — CID 147992103

IUPAC(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H32N2O4/c1-12(17(23)24)19-16(22)14(18(2,3)4)11-15(21)13-7-9-20(5,6)10-8-13/h12-14H,7-11H2,1-6H3,(H-,19,22,23,24)/p+1/t12-,14+/m0/s1
InChIKeyIVGUMOYWABJYTJ-GXTWGEPZSA-O
MW341.47 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 147992103) has the molecular formula C18H33N2O4+ and a molecular weight of 341.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID147992103
Molecular FormulaC18H33N2O4+
Molecular Weight341.47 g/mol
Exact Mass341.24
IUPAC Name(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H32N2O4/c1-12(17(23)24)19-16(22)14(18(2,3)4)11-15(21)13-7-9-20(5,6)10-8-13/h12-14H,7-11H2,1-6H3,(H-,19,22,23,24)/p+1/t12-,14+/m0/s1
InChIKeyIVGUMOYWABJYTJ-GXTWGEPZSA-O
XLogP1.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid (CID 147992103) is (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is IVGUMOYWABJYTJ-GXTWGEPZSA-O. The full InChI is InChI=1S/C18H32N2O4/c1-12(17(23)24)19-16(22)14(18(2,3)4)11-15(21)13-7-9-20(5,6)10-8-13/h12-14H,7-11H2,1-6H3,(H-,19,22,23,24)/p+1/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 341.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 147992103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).