2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid

C13H18N2O3 — CID 54032091

IUPAC2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid
SMILESCCN1COc2ccc(N(C)C(C)C(=O)O)cc21
InChIInChI=1S/C13H18N2O3/c1-4-15-8-18-12-6-5-10(7-11(12)15)14(3)9(2)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyLGIANVKJCWNCHT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.77
Rot. Bonds4

About 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid

2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid (PubChem CID 54032091) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid
PubChem CID54032091
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid
SMILESCCN1COc2ccc(N(C)C(C)C(=O)O)cc21
InChIInChI=1S/C13H18N2O3/c1-4-15-8-18-12-6-5-10(7-11(12)15)14(3)9(2)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyLGIANVKJCWNCHT-UHFFFAOYSA-N
XLogP1.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid (CID 54032091) is 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid is CCN1COc2ccc(N(C)C(C)C(=O)O)cc21.
What is the InChIKey of 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid?
The InChIKey is LGIANVKJCWNCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-15-8-18-12-6-5-10(7-11(12)15)14(3)9(2)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid?
2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid is sourced from PubChem (CID 54032091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).