3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid

C16H14N2O3 — CID 117453529

IUPAC3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C16H14N2O3/c17-9-12(16(19)20)10-5-1-2-6-11(10)15-18-13-7-3-4-8-14(13)21-15/h1-8,12H,9,17H2,(H,19,20)
InChIKeyDQVMZUUBLGHIHX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.62
Rot. Bonds4

About 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid

3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid (PubChem CID 117453529) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid
PubChem CID117453529
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C16H14N2O3/c17-9-12(16(19)20)10-5-1-2-6-11(10)15-18-13-7-3-4-8-14(13)21-15/h1-8,12H,9,17H2,(H,19,20)
InChIKeyDQVMZUUBLGHIHX-UHFFFAOYSA-N
XLogP2.62
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,3-benzoxazol-2-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117492322
1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 158840978
3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
CID 117480933
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
(2R)-2-amino-N-[2-(1,3-benzoxazol-2-yl)phenyl]propanamide
CID 135030644
3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
CID 115006048
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
CID 68982927
azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
CID 160629799

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid (CID 117453529) is 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid is NCC(C(=O)O)c1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid?
The InChIKey is DQVMZUUBLGHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-9-12(16(19)20)10-5-1-2-6-11(10)15-18-13-7-3-4-8-14(13)21-15/h1-8,12H,9,17H2,(H,19,20).
What are the key properties of 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid?
3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117453529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).