2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid

C11H10Cl2N2O3 — CID 122048793

IUPAC2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H10Cl2N2O3/c1-5(10(16)17)15(2)11-14-8-4-6(12)3-7(13)9(8)18-11/h3-5H,1-2H3,(H,16,17)
InChIKeyLTTUMORWLBWUJP-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.04
Rot. Bonds3

About 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid

2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid (PubChem CID 122048793) has the molecular formula C11H10Cl2N2O3 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
PubChem CID122048793
Molecular FormulaC11H10Cl2N2O3
Molecular Weight289.12 g/mol
Exact Mass288.01
IUPAC Name2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H10Cl2N2O3/c1-5(10(16)17)15(2)11-14-8-4-6(12)3-7(13)9(8)18-11/h3-5H,1-2H3,(H,16,17)
InChIKeyLTTUMORWLBWUJP-UHFFFAOYSA-N
XLogP3.04
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 107675982
2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 83841395
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107675946
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406
1-(5,7-dichloro-1,3-benzoxazol-2-yl)azetidine-3-carboxylic acid
CID 122064411
2-amino-2-(7-chloro-2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 83898908
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 107675970
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 122036939
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate
CID 50850835

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid (CID 122048793) is 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid is CC(C(=O)O)N(C)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid?
The InChIKey is LTTUMORWLBWUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3/c1-5(10(16)17)15(2)11-14-8-4-6(12)3-7(13)9(8)18-11/h3-5H,1-2H3,(H,16,17).
What are the key properties of 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid?
2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid has a molecular weight of 289.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid is sourced from PubChem (CID 122048793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).