2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid

C25H22Cl2N2O5 — CID 10152348

IUPAC2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-c2nc3cc(C)cc(COc4c(Cl)cc(CC(N)C(=O)O)cc4Cl)c3o2)cc1
InChIInChI=1S/C25H22Cl2N2O5/c1-13-7-16(12-33-23-18(26)9-14(10-19(23)27)11-20(28)25(30)31)22-21(8-13)29-24(34-22)15-3-5-17(32-2)6-4-15/h3-10,20H,11-12,28H2,1-2H3,(H,30,31)
InChIKeyFBNSLZJKRVAQFJ-UHFFFAOYSA-N
MW501.37 g/mol
LogP5.65
Rot. Bonds8

About 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid

2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 10152348) has the molecular formula C25H22Cl2N2O5 and a molecular weight of 501.37 g/mol. Its IUPAC name is 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid
PubChem CID10152348
Molecular FormulaC25H22Cl2N2O5
Molecular Weight501.37 g/mol
Exact Mass500.09
IUPAC Name2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-c2nc3cc(C)cc(COc4c(Cl)cc(CC(N)C(=O)O)cc4Cl)c3o2)cc1
InChIInChI=1S/C25H22Cl2N2O5/c1-13-7-16(12-33-23-18(26)9-14(10-19(23)27)11-20(28)25(30)31)22-21(8-13)29-24(34-22)15-3-5-17(32-2)6-4-15/h3-10,20H,11-12,28H2,1-2H3,(H,30,31)
InChIKeyFBNSLZJKRVAQFJ-UHFFFAOYSA-N
XLogP5.65
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid (CID 10152348) is 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid is COc1ccc(-c2nc3cc(C)cc(COc4c(Cl)cc(CC(N)C(=O)O)cc4Cl)c3o2)cc1.
What is the InChIKey of 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is FBNSLZJKRVAQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5/c1-13-7-16(12-33-23-18(26)9-14(10-19(23)27)11-20(28)25(30)31)22-21(8-13)29-24(34-22)15-3-5-17(32-2)6-4-15/h3-10,20H,11-12,28H2,1-2H3,(H,30,31).
What are the key properties of 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid?
2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 501.37 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,5-dichloro-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10152348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).