3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid

C16H29N3O5S — CID 175304020

IUPAC3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)C1CCN(S(=O)(=O)[C@H]2CCN2C)CC1
InChIInChI=1S/C16H29N3O5S/c1-11(2)14(16(21)22)18(4)15(20)12-5-9-19(10-6-12)25(23,24)13-7-8-17(13)3/h11-14H,5-10H2,1-4H3,(H,21,22)/t13-,14?/m0/s1
InChIKeyIGRCBOQXGZQPCK-LSLKUGRBSA-N
MW375.49 g/mol
LogP0.26
Rot. Bonds6

About 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid

3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid (PubChem CID 175304020) has the molecular formula C16H29N3O5S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
PubChem CID175304020
Molecular FormulaC16H29N3O5S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Name3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)C1CCN(S(=O)(=O)[C@H]2CCN2C)CC1
InChIInChI=1S/C16H29N3O5S/c1-11(2)14(16(21)22)18(4)15(20)12-5-9-19(10-6-12)25(23,24)13-7-8-17(13)3/h11-14H,5-10H2,1-4H3,(H,21,22)/t13-,14?/m0/s1
InChIKeyIGRCBOQXGZQPCK-LSLKUGRBSA-N
XLogP0.26
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid (CID 175304020) is 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid is CC(C)C(C(=O)O)N(C)C(=O)C1CCN(S(=O)(=O)[C@H]2CCN2C)CC1.
What is the InChIKey of 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is IGRCBOQXGZQPCK-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H29N3O5S/c1-11(2)14(16(21)22)18(4)15(20)12-5-9-19(10-6-12)25(23,24)13-7-8-17(13)3/h11-14H,5-10H2,1-4H3,(H,21,22)/t13-,14?/m0/s1.
What are the key properties of 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 375.49 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[1-[(2S)-1-methylazetidin-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175304020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).