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

C15H21NO7S — CID 90194468

IUPAC2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1N(C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C15H21NO7S/c1-15(2,3)23-14(19)16(24(5,20)21)11-8-10(9-13(17)18)6-7-12(11)22-4/h6-8H,9H2,1-5H3,(H,17,18)
InChIKeyFWRDPBASDWQFMD-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.02
Rot. Bonds5

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

2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid (PubChem CID 90194468) has the molecular formula C15H21NO7S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
PubChem CID90194468
Molecular FormulaC15H21NO7S
Molecular Weight359.40 g/mol
Exact Mass359.10
IUPAC Name2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1N(C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C15H21NO7S/c1-15(2,3)23-14(19)16(24(5,20)21)11-8-10(9-13(17)18)6-7-12(11)22-4/h6-8H,9H2,1-5H3,(H,17,18)
InChIKeyFWRDPBASDWQFMD-UHFFFAOYSA-N
XLogP2.02
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid (CID 90194468) is 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1N(C(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
The InChIKey is FWRDPBASDWQFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7S/c1-15(2,3)23-14(19)16(24(5,20)21)11-8-10(9-13(17)18)6-7-12(11)22-4/h6-8H,9H2,1-5H3,(H,17,18).
What are the key properties of 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid?
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid has a molecular weight of 359.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 90194468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).