[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C19H17N3O5S — CID 7836399

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-20-18(25)22-17(24)16(12-7-3-2-4-8-12)27-15(23)11-28-19-21-13-9-5-6-10-14(13)26-19/h2-10,16H,11H2,1H3,(H2,20,22,24,25)/t16-/m0/s1
InChIKeyGXEOLXGWWYYFCE-INIZCTEOSA-N
MW399.43 g/mol
LogP2.66
Rot. Bonds6

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836399) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836399
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-20-18(25)22-17(24)16(12-7-3-2-4-8-12)27-15(23)11-28-19-21-13-9-5-6-10-14(13)26-19/h2-10,16H,11H2,1H3,(H2,20,22,24,25)/t16-/m0/s1
InChIKeyGXEOLXGWWYYFCE-INIZCTEOSA-N
XLogP2.66
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8600784
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795814
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7630545
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836399) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is CNC(=O)NC(=O)[C@@H](OC(=O)CSc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is GXEOLXGWWYYFCE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-20-18(25)22-17(24)16(12-7-3-2-4-8-12)27-15(23)11-28-19-21-13-9-5-6-10-14(13)26-19/h2-10,16H,11H2,1H3,(H2,20,22,24,25)/t16-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 399.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).