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

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

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

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Launch Full Analysis

Related Compounds

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CID 8502344
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CID 7698076
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
N-cyclohexyl-3-methyl-4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzamide
CID 55879039
2-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]-N-propan-2-ylbenzamide
CID 55672687
2-[2-[2-(ethylaminomethyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119440797
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119434077
(2S)-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7935200
(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7959640
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylpropanamide
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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).