2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid

C18H25NO7S — CID 89459949

IUPAC2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N(c1cc(CC(=O)O)ccc1OCC1CC1)S(C)(=O)=O
InChIInChI=1S/C18H25NO7S/c1-18(2,3)26-17(22)19(27(4,23)24)14-9-13(10-16(20)21)7-8-15(14)25-11-12-5-6-12/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeyJFNORSVGFOAGBR-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid

2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid (PubChem CID 89459949) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
PubChem CID89459949
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N(c1cc(CC(=O)O)ccc1OCC1CC1)S(C)(=O)=O
InChIInChI=1S/C18H25NO7S/c1-18(2,3)26-17(22)19(27(4,23)24)14-9-13(10-16(20)21)7-8-15(14)25-11-12-5-6-12/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeyJFNORSVGFOAGBR-UHFFFAOYSA-N
XLogP2.80
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid (CID 89459949) is 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)N(c1cc(CC(=O)O)ccc1OCC1CC1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
The InChIKey is JFNORSVGFOAGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-18(2,3)26-17(22)19(27(4,23)24)14-9-13(10-16(20)21)7-8-15(14)25-11-12-5-6-12/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 89459949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).