2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C22H24N2O4 — CID 18766542

IUPAC2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(CNC(c2nc3ccccc3o2)C2CC2)c1)C(=O)O
InChIInChI=1S/C22H24N2O4/c1-22(2,21(25)26)28-16-7-5-6-14(12-16)13-23-19(15-10-11-15)20-24-17-8-3-4-9-18(17)27-20/h3-9,12,15,19,23H,10-11,13H2,1-2H3,(H,25,26)
InChIKeyYLHASNGTJCFCQL-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.31
Rot. Bonds8

About 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 18766542) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID18766542
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(CNC(c2nc3ccccc3o2)C2CC2)c1)C(=O)O
InChIInChI=1S/C22H24N2O4/c1-22(2,21(25)26)28-16-7-5-6-14(12-16)13-23-19(15-10-11-15)20-24-17-8-3-4-9-18(17)27-20/h3-9,12,15,19,23H,10-11,13H2,1-2H3,(H,25,26)
InChIKeyYLHASNGTJCFCQL-UHFFFAOYSA-N
XLogP4.31
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 18766542) is 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(CNC(c2nc3ccccc3o2)C2CC2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YLHASNGTJCFCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2,21(25)26)28-16-7-5-6-14(12-16)13-23-19(15-10-11-15)20-24-17-8-3-4-9-18(17)27-20/h3-9,12,15,19,23H,10-11,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 380.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 18766542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).