2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid

C22H24N2O6 — CID 46224124

IUPAC2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1CCC(=O)Nc1ccccc1C(=O)C(=O)O
InChIInChI=1S/C22H24N2O6/c1-22(2,3)30-21(29)24-16-10-6-4-8-14(16)12-13-18(25)23-17-11-7-5-9-15(17)19(26)20(27)28/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,29)(H,27,28)
InChIKeyBLCXGGQFGOZUJM-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.87
Rot. Bonds7

About 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid

2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid (PubChem CID 46224124) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
PubChem CID46224124
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1CCC(=O)Nc1ccccc1C(=O)C(=O)O
InChIInChI=1S/C22H24N2O6/c1-22(2,3)30-21(29)24-16-10-6-4-8-14(16)12-13-18(25)23-17-11-7-5-9-15(17)19(26)20(27)28/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,29)(H,27,28)
InChIKeyBLCXGGQFGOZUJM-UHFFFAOYSA-N
XLogP3.87
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid (CID 46224124) is 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid is CC(C)(C)OC(=O)Nc1ccccc1CCC(=O)Nc1ccccc1C(=O)C(=O)O.
What is the InChIKey of 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid?
The InChIKey is BLCXGGQFGOZUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-22(2,3)30-21(29)24-16-10-6-4-8-14(16)12-13-18(25)23-17-11-7-5-9-15(17)19(26)20(27)28/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,29)(H,27,28).
What are the key properties of 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid?
2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid has a molecular weight of 412.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46224124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).