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

C18H21N3O5S — CID 7920456

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C18H21N3O5S/c1-10-5-6-13(18(24)25-4)8-14(10)19-16(22)9-27-12(3)17(23)20-15-7-11(2)26-21-15/h5-8,12H,9H2,1-4H3,(H,19,22)(H,20,21,23)/t12-/m1/s1
InChIKeyZLDNKZSHKZSYPP-GFCCVEGCSA-N
MW391.45 g/mol
LogP2.78
Rot. Bonds7

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

Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 7920456) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound NameMethyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID7920456
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C18H21N3O5S/c1-10-5-6-13(18(24)25-4)8-14(10)19-16(22)9-27-12(3)17(23)20-15-7-11(2)26-21-15/h5-8,12H,9H2,1-4H3,(H,19,22)(H,20,21,23)/t12-/m1/s1
InChIKeyZLDNKZSHKZSYPP-GFCCVEGCSA-N
XLogP2.78
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate (CID 7920456) is methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1.
What is the InChIKey of Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZLDNKZSHKZSYPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-10-5-6-13(18(24)25-4)8-14(10)19-16(22)9-27-12(3)17(23)20-15-7-11(2)26-21-15/h5-8,12H,9H2,1-4H3,(H,19,22)(H,20,21,23)/t12-/m1/s1.
What are the key properties of Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate?
Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7920456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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