3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H23NO6 — CID 12007634

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)19-10(17)14(8-7-9(15)16)11(18)20-13(4,5)6/h7-8H2,1-6H3,(H,15,16)
InChIKeyKWNVUGVTUKNCFP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.63
Rot. Bonds3

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 12007634) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID12007634
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)19-10(17)14(8-7-9(15)16)11(18)20-13(4,5)6/h7-8H2,1-6H3,(H,15,16)
InChIKeyKWNVUGVTUKNCFP-UHFFFAOYSA-N
XLogP2.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 12007634) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is KWNVUGVTUKNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)19-10(17)14(8-7-9(15)16)11(18)20-13(4,5)6/h7-8H2,1-6H3,(H,15,16).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 12007634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).