propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate

C19H23N3O5S — CID 4797883

IUPACpropan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)no1
InChIInChI=1S/C19H23N3O5S/c1-11(2)26-19(25)14-5-7-15(8-6-14)20-17(23)10-28-13(4)18(24)21-16-9-12(3)27-22-16/h5-9,11,13H,10H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyJNYNKCZDPRCDRJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.25
Rot. Bonds8

About propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 4797883) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID4797883
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namepropan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)no1
InChIInChI=1S/C19H23N3O5S/c1-11(2)26-19(25)14-5-7-15(8-6-14)20-17(23)10-28-13(4)18(24)21-16-9-12(3)27-22-16/h5-9,11,13H,10H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyJNYNKCZDPRCDRJ-UHFFFAOYSA-N
XLogP3.25
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate (CID 4797883) is propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate is Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)no1.
What is the InChIKey of propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is JNYNKCZDPRCDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-11(2)26-19(25)14-5-7-15(8-6-14)20-17(23)10-28-13(4)18(24)21-16-9-12(3)27-22-16/h5-9,11,13H,10H2,1-4H3,(H,20,23)(H,21,22,24).
What are the key properties of propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 405.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 4797883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).