[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C19H16N2O6S — CID 7836119

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-11(18(23)20-12-6-7-15-16(8-12)25-10-24-15)26-17(22)9-28-19-21-13-4-2-3-5-14(13)27-19/h2-8,11H,9-10H2,1H3,(H,20,23)/t11-/m0/s1
InChIKeyLSRKWBPHBKLHSY-NSHDSACASA-N
MW400.41 g/mol
LogP3.22
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836119) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836119
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-11(18(23)20-12-6-7-15-16(8-12)25-10-24-15)26-17(22)9-28-19-21-13-4-2-3-5-14(13)27-19/h2-8,11H,9-10H2,1H3,(H,20,23)/t11-/m0/s1
InChIKeyLSRKWBPHBKLHSY-NSHDSACASA-N
XLogP3.22
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 7795335
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 42975849
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943967
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727357
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836119) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is C[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is LSRKWBPHBKLHSY-NSHDSACASA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-11(18(23)20-12-6-7-15-16(8-12)25-10-24-15)26-17(22)9-28-19-21-13-4-2-3-5-14(13)27-19/h2-8,11H,9-10H2,1H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 400.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).