2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid

C15H29N3O3 — CID 65219331

IUPAC2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCCN1CCCCC1C)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-3-13(14(19)20)11-17-15(21)16-8-6-10-18-9-5-4-7-12(18)2/h12-13H,3-11H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyXRBQHPVRSCMRBB-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.66
Rot. Bonds8

About 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid

2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid (PubChem CID 65219331) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid
PubChem CID65219331
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCCN1CCCCC1C)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-3-13(14(19)20)11-17-15(21)16-8-6-10-18-9-5-4-7-12(18)2/h12-13H,3-11H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyXRBQHPVRSCMRBB-UHFFFAOYSA-N
XLogP1.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]pentanoic acid
CID 107565964
4-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183703
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 54991499
2,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 115428307
2-methyl-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 61265357
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 64701409
4-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]-5-oxopentanoic acid
CID 64894440
(2R)-2-amino-4-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
CID 104902575
2-(N'-hydroxycarbamimidoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 76926774
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 61148247
1-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097465

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid (CID 65219331) is 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NCCCN1CCCCC1C)C(=O)O.
What is the InChIKey of 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid?
The InChIKey is XRBQHPVRSCMRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-3-13(14(19)20)11-17-15(21)16-8-6-10-18-9-5-4-7-12(18)2/h12-13H,3-11H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid?
2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).