3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid

C13H25N3O3 — CID 55049690

IUPAC3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
SMILESCC(C)C(CNC(=O)CC(=O)O)N1CCN(C)CC1
InChIInChI=1S/C13H25N3O3/c1-10(2)11(9-14-12(17)8-13(18)19)16-6-4-15(3)5-7-16/h10-11H,4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyKSKNZWDNFKCBEO-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.15
Rot. Bonds6

About 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid

3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid (PubChem CID 55049690) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
PubChem CID55049690
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
SMILESCC(C)C(CNC(=O)CC(=O)O)N1CCN(C)CC1
InChIInChI=1S/C13H25N3O3/c1-10(2)11(9-14-12(17)8-13(18)19)16-6-4-15(3)5-7-16/h10-11H,4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyKSKNZWDNFKCBEO-UHFFFAOYSA-N
XLogP-0.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid (CID 55049690) is 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid is CC(C)C(CNC(=O)CC(=O)O)N1CCN(C)CC1.
What is the InChIKey of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid?
The InChIKey is KSKNZWDNFKCBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(2)11(9-14-12(17)8-13(18)19)16-6-4-15(3)5-7-16/h10-11H,4-9H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid?
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 55049690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).