3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid

C13H23N3O4 — CID 65224311

IUPAC3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NC1CCC(=O)N(C)C1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-8(2)10(12(18)19)6-14-13(20)15-9-4-5-11(17)16(3)7-9/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyVPPKSDJPNWSEIX-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.26
Rot. Bonds5

About 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid

3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid (PubChem CID 65224311) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
PubChem CID65224311
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NC1CCC(=O)N(C)C1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-8(2)10(12(18)19)6-14-13(20)15-9-4-5-11(17)16(3)7-9/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyVPPKSDJPNWSEIX-UHFFFAOYSA-N
XLogP0.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-((Propan-2-yl)carbamoyl)piperidine-3-carboxylic acid
CID 42952304
1-[[2-Oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122007317
2-Methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
CID 122007325
2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
CID 122014262
1-[2-(Methylcarbamoylamino)ethyl]piperidine-3-carboxylic acid
CID 58794027
(3R,5S)-5-(2-methylpropylamino)piperidine-1,3-dicarboxylic acid
CID 68433462
(3R,5R)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylic acid
CID 68662545
5-(Tert-butylcarbamoylamino)piperidine-3-carboxylic acid
CID 69069848
(3S,5R)-5-(tert-butylcarbamoylamino)piperidine-3-carboxylic acid
CID 69069850
(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
CID 70354311
5-(2-Methylpropylamino)piperidine-1,3-dicarboxylic acid
CID 77498553
3-[Acetyl(propyl)amino]piperidine-4-carboxylic acid
CID 123614120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid (CID 65224311) is 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid is CC(C)C(CNC(=O)NC1CCC(=O)N(C)C1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid?
The InChIKey is VPPKSDJPNWSEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)10(12(18)19)6-14-13(20)15-9-4-5-11(17)16(3)7-9/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid?
3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65224311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).