3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid

C12H23N3O4 — CID 61408514

IUPAC3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCNCC1CCCN(C(=O)NC(C(=O)O)C(C)O)C1
InChIInChI=1S/C12H23N3O4/c1-8(16)10(11(17)18)14-12(19)15-5-3-4-9(7-15)6-13-2/h8-10,13,16H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyYNFRMXLRHPIYLT-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.54
Rot. Bonds5

About 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid

3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 61408514) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID61408514
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCNCC1CCCN(C(=O)NC(C(=O)O)C(C)O)C1
InChIInChI=1S/C12H23N3O4/c1-8(16)10(11(17)18)14-12(19)15-5-3-4-9(7-15)6-13-2/h8-10,13,16H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyYNFRMXLRHPIYLT-UHFFFAOYSA-N
XLogP-0.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
3,3-dimethyl-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408608
(2R)-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566360
(2S,3R)-3-hydroxy-2-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 103197172
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(2S,3R)-3-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 104966563
(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104966362
3-hydroxy-2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]butanoic acid
CID 115535272
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 61408514) is 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid is CNCC1CCCN(C(=O)NC(C(=O)O)C(C)O)C1.
What is the InChIKey of 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is YNFRMXLRHPIYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(16)10(11(17)18)14-12(19)15-5-3-4-9(7-15)6-13-2/h8-10,13,16H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid?
3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 61408514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).