2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H25NO7 — CID 54080095

IUPAC2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOC(=O)CN(Cc1ccc2c(c1)C(CC(=O)O)CO2)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20(10-17(23)25-4)9-12-5-6-15-14(7-12)13(11-26-15)8-16(21)22/h5-7,13H,8-11H2,1-4H3,(H,21,22)
InChIKeyMMMHBHNIHZSLIF-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.55
Rot. Bonds6

About 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 54080095) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID54080095
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOC(=O)CN(Cc1ccc2c(c1)C(CC(=O)O)CO2)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20(10-17(23)25-4)9-12-5-6-15-14(7-12)13(11-26-15)8-16(21)22/h5-7,13H,8-11H2,1-4H3,(H,21,22)
InChIKeyMMMHBHNIHZSLIF-UHFFFAOYSA-N
XLogP2.55
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 54080095) is 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COC(=O)CN(Cc1ccc2c(c1)C(CC(=O)O)CO2)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is MMMHBHNIHZSLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20(10-17(23)25-4)9-12-5-6-15-14(7-12)13(11-26-15)8-16(21)22/h5-7,13H,8-11H2,1-4H3,(H,21,22).
What are the key properties of 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 379.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 54080095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).