2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane

C23H37NO6 — CID 70374539

IUPAC2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
SMILESC1CCOCC1.C1CCOCC1.CC(C)(C)OC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4.2C5H10O/c1-13(2,3)18-12(17)14(9-11(15)16)10-7-5-4-6-8-10;2*1-2-4-6-5-3-1/h4-8H,9H2,1-3H3,(H,15,16);2*1-5H2
InChIKeyYSHBSEARTHSDGE-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.89
Rot. Bonds3

About 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane (PubChem CID 70374539) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane.

Molecular Properties

Compound Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
PubChem CID70374539
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
SMILESC1CCOCC1.C1CCOCC1.CC(C)(C)OC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4.2C5H10O/c1-13(2,3)18-12(17)14(9-11(15)16)10-7-5-4-6-8-10;2*1-2-4-6-5-3-1/h4-8H,9H2,1-3H3,(H,15,16);2*1-5H2
InChIKeyYSHBSEARTHSDGE-UHFFFAOYSA-N
XLogP4.89
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane?
The IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane (CID 70374539) is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane.
What is the SMILES notation for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane?
The canonical SMILES for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane is C1CCOCC1.C1CCOCC1.CC(C)(C)OC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane?
The InChIKey is YSHBSEARTHSDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.2C5H10O/c1-13(2,3)18-12(17)14(9-11(15)16)10-7-5-4-6-8-10;2*1-2-4-6-5-3-1/h4-8H,9H2,1-3H3,(H,15,16);2*1-5H2.
What are the key properties of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane?
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane has a molecular weight of 423.55 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane is sourced from PubChem (CID 70374539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).