[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C17H21N3O6S — CID 2490875

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)no1
InChIInChI=1S/C17H21N3O6S/c1-11(2)16(20-27(23,24)13-7-5-4-6-8-13)17(22)25-10-15(21)18-14-9-12(3)26-19-14/h4-9,11,16,20H,10H2,1-3H3,(H,18,19,21)/t16-/m0/s1
InChIKeyAQJXUILOIXFAQH-INIZCTEOSA-N
MW395.44 g/mol
LogP1.47
Rot. Bonds8

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2490875) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2490875
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)no1
InChIInChI=1S/C17H21N3O6S/c1-11(2)16(20-27(23,24)13-7-5-4-6-8-13)17(22)25-10-15(21)18-14-9-12(3)26-19-14/h4-9,11,16,20H,10H2,1-3H3,(H,18,19,21)/t16-/m0/s1
InChIKeyAQJXUILOIXFAQH-INIZCTEOSA-N
XLogP1.47
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2490875) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is AQJXUILOIXFAQH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-11(2)16(20-27(23,24)13-7-5-4-6-8-13)17(22)25-10-15(21)18-14-9-12(3)26-19-14/h4-9,11,16,20H,10H2,1-3H3,(H,18,19,21)/t16-/m0/s1.
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 395.44 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2490875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).