2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid

C12H24N2O3 — CID 79810156

IUPAC2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid
SMILESCCC(CC)(NC(C)C(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-6-12(7-2,11(16)17)14-9(5)10(15)13-8(3)4/h8-9,14H,6-7H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyKIBPWIZLCFIMBJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.13
Rot. Bonds7

About 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid

2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid (PubChem CID 79810156) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid
PubChem CID79810156
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid
SMILESCCC(CC)(NC(C)C(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-6-12(7-2,11(16)17)14-9(5)10(15)13-8(3)4/h8-9,14H,6-7H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyKIBPWIZLCFIMBJ-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid (CID 79810156) is 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid is CCC(CC)(NC(C)C(=O)NC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is KIBPWIZLCFIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-12(7-2,11(16)17)14-9(5)10(15)13-8(3)4/h8-9,14H,6-7H2,1-5H3,(H,13,15)(H,16,17).
What are the key properties of 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid?
2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 79810156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).