[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C19H17N3O5S — CID 7836201

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17N3O5S/c1-11(18(25)21-13-8-6-12(7-9-13)17(20)24)26-16(23)10-28-19-22-14-4-2-3-5-15(14)27-19/h2-9,11H,10H2,1H3,(H2,20,24)(H,21,25)/t11-/m0/s1
InChIKeyHDSNXBYIWVETQB-NSHDSACASA-N
MW399.43 g/mol
LogP2.59
Rot. Bonds7

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836201) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836201
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17N3O5S/c1-11(18(25)21-13-8-6-12(7-9-13)17(20)24)26-16(23)10-28-19-22-14-4-2-3-5-15(14)27-19/h2-9,11H,10H2,1H3,(H2,20,24)(H,21,25)/t11-/m0/s1
InChIKeyHDSNXBYIWVETQB-NSHDSACASA-N
XLogP2.59
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 42975849
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 16569913
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836233
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836231
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55422209

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836201) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is C[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is HDSNXBYIWVETQB-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-11(18(25)21-13-8-6-12(7-9-13)17(20)24)26-16(23)10-28-19-22-14-4-2-3-5-15(14)27-19/h2-9,11H,10H2,1H3,(H2,20,24)(H,21,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 399.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).