4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid

C12H22N2O4 — CID 59939842

IUPAC4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid
SMILESCCC(CC)NC(=O)CCNC(=O)CCC(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-9(4-2)14-11(16)7-8-13-10(15)5-6-12(17)18/h9H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZPORALBLUWKZEX-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.66
Rot. Bonds9

About 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid

4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid (PubChem CID 59939842) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid
PubChem CID59939842
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid
SMILESCCC(CC)NC(=O)CCNC(=O)CCC(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-9(4-2)14-11(16)7-8-13-10(15)5-6-12(17)18/h9H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZPORALBLUWKZEX-UHFFFAOYSA-N
XLogP0.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid (CID 59939842) is 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid is CCC(CC)NC(=O)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid?
The InChIKey is ZPORALBLUWKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-9(4-2)14-11(16)7-8-13-10(15)5-6-12(17)18/h9H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid?
4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[3-oxo-3-(pentan-3-ylamino)propyl]amino]butanoic acid is sourced from PubChem (CID 59939842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).