2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

C13H17NO4 — CID 2824993

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyZXYKUPPWJMOKGE-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.66
Rot. Bonds3

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 2824993) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID2824993
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyZXYKUPPWJMOKGE-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 2824993) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is ZXYKUPPWJMOKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 2824993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).