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

C15H29N3O3 — CID 64701409

IUPAC3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
SMILESCC1CCCCN1CCCNC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C15H29N3O3/c1-12-7-4-5-9-18(12)10-6-8-16-14(21)17-15(2,3)11-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyGIFGQAZMUYXJLG-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.80
Rot. Bonds7

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

3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid (PubChem CID 64701409) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
PubChem CID64701409
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Name3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
SMILESCC1CCCCN1CCCNC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C15H29N3O3/c1-12-7-4-5-9-18(12)10-6-8-16-14(21)17-15(2,3)11-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyGIFGQAZMUYXJLG-UHFFFAOYSA-N
XLogP1.80
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.80
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

2-methyl-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 61265357
4-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183703
2,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 115428307
2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid
CID 65297461
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 54991499
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
2-amino-2-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide;dihydrochloride
CID 119834613
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]pentanoic acid
CID 107565964
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 61148247
tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
CID 103821611
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide;dihydrochloride
CID 119834632
2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid
CID 65219331

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid (CID 64701409) is 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid is CC1CCCCN1CCCNC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid?
The InChIKey is GIFGQAZMUYXJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-12-7-4-5-9-18(12)10-6-8-16-14(21)17-15(2,3)11-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid?
3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid has a molecular weight of 299.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64701409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).