3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid

C13H25N3O3 — CID 81069421

IUPAC3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCN1CCCCC1)CC(=O)O
InChIInChI=1S/C13H25N3O3/c1-11(9-12(17)18)10-15-13(19)14-5-8-16-6-3-2-4-7-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyRKOXTUSNBCRLLL-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.88
Rot. Bonds7

About 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid

3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid (PubChem CID 81069421) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
PubChem CID81069421
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCN1CCCCC1)CC(=O)O
InChIInChI=1S/C13H25N3O3/c1-11(9-12(17)18)10-15-13(19)14-5-8-16-6-3-2-4-7-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyRKOXTUSNBCRLLL-UHFFFAOYSA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-5-oxo-5-(2-piperidin-1-ylethylamino)pentanoic acid
CID 2225388
(3R)-3-methyl-5-oxo-5-(2-pyrrolidin-1-ylethylamino)pentanoic acid
CID 7318552
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
2-methyl-3-(methylamino)-N-(2-piperidin-1-ylethyl)propanamide
CID 79201801
N-[3-(2-piperidin-1-ylethylcarbamoylamino)propyl]acetamide
CID 20736239
3-methyl-4-[(1-propylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 81069420
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
CID 67154377

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid (CID 81069421) is 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid is CC(CNC(=O)NCCN1CCCCC1)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid?
The InChIKey is RKOXTUSNBCRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-11(9-12(17)18)10-15-13(19)14-5-8-16-6-3-2-4-7-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid?
3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81069421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).