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

C22H26N2O5 — CID 69455549

IUPAC2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C22H26N2O5/c1-14(24-21(28)29-22(2,3)4)19(25)23-13-15-8-7-9-16(12-15)17-10-5-6-11-18(17)20(26)27/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyIOUIGEQCDKHOMO-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.58
Rot. Bonds6

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

2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid (PubChem CID 69455549) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid
PubChem CID69455549
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C22H26N2O5/c1-14(24-21(28)29-22(2,3)4)19(25)23-13-15-8-7-9-16(12-15)17-10-5-6-11-18(17)20(26)27/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyIOUIGEQCDKHOMO-UHFFFAOYSA-N
XLogP3.58
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid (CID 69455549) is 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid is CC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid?
The InChIKey is IOUIGEQCDKHOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(24-21(28)29-22(2,3)4)19(25)23-13-15-8-7-9-16(12-15)17-10-5-6-11-18(17)20(26)27/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid?
2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 69455549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).