[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate

C19H16Cl2N2O4 — CID 8859802

IUPAC[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2o1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c1-11(19(25)23-18-12(20)5-4-6-13(18)21)26-17(24)10-9-16-22-14-7-2-3-8-15(14)27-16/h2-8,11H,9-10H2,1H3,(H,23,25)/t11-/m1/s1
InChIKeyWYKHXODNQKCXTN-LLVKDONJSA-N
MW407.25 g/mol
LogP4.64
Rot. Bonds6

About [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate

[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate (PubChem CID 8859802) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
PubChem CID8859802
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2o1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c1-11(19(25)23-18-12(20)5-4-6-13(18)21)26-17(24)10-9-16-22-14-7-2-3-8-15(14)27-16/h2-8,11H,9-10H2,1H3,(H,23,25)/t11-/m1/s1
InChIKeyWYKHXODNQKCXTN-LLVKDONJSA-N
XLogP4.64
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860037
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860288
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55367803
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427650
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
CID 119238117
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568669
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 55417139

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate (CID 8859802) is [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2ccccc2o1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
The InChIKey is WYKHXODNQKCXTN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-11(19(25)23-18-12(20)5-4-6-13(18)21)26-17(24)10-9-16-22-14-7-2-3-8-15(14)27-16/h2-8,11H,9-10H2,1H3,(H,23,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate has a molecular weight of 407.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate is sourced from PubChem (CID 8859802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).