2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid

C11H19N3O4 — CID 80541957

IUPAC2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NC1CCCNC1=O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-7(10(16)17)4-6-13-11(18)14-8-3-2-5-12-9(8)15/h7-8H,2-6H2,1H3,(H,12,15)(H,16,17)(H2,13,14,18)
InChIKeyCNSISLRSCMAVPQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.32
Rot. Bonds5

About 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid

2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 80541957) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID80541957
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NC1CCCNC1=O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-7(10(16)17)4-6-13-11(18)14-8-3-2-5-12-9(8)15/h7-8H,2-6H2,1H3,(H,12,15)(H,16,17)(H2,13,14,18)
InChIKeyCNSISLRSCMAVPQ-UHFFFAOYSA-N
XLogP-0.32
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid (CID 80541957) is 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid is CC(CCNC(=O)NC1CCCNC1=O)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is CNSISLRSCMAVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-7(10(16)17)4-6-13-11(18)14-8-3-2-5-12-9(8)15/h7-8H,2-6H2,1H3,(H,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80541957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).