3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid

C13H25N3O4 — CID 66000817

IUPAC3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCNCC1CCCN(C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H25N3O4/c1-13(20,6-11(17)18)9-15-12(19)16-5-3-4-10(8-16)7-14-2/h10,14,20H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIAFLMTQDTDTIIR-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.15
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 66000817) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID66000817
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCNCC1CCCN(C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H25N3O4/c1-13(20,6-11(17)18)9-15-12(19)16-5-3-4-10(8-16)7-14-2/h10,14,20H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIAFLMTQDTDTIIR-UHFFFAOYSA-N
XLogP-0.15
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 66000817) is 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid is CNCC1CCCN(C(=O)NCC(C)(O)CC(=O)O)C1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is IAFLMTQDTDTIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-13(20,6-11(17)18)9-15-12(19)16-5-3-4-10(8-16)7-14-2/h10,14,20H,3-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66000817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).