[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate

C21H19NO3S — CID 8526512

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO3S/c1-14(25-21(24)18-9-5-6-10-19(18)26-2)20(23)22-17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyXUBHBDRBRLFRMA-AWEZNQCLSA-N
MW365.45 g/mol
LogP4.75
Rot. Bonds5

About [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (PubChem CID 8526512) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
PubChem CID8526512
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO3S/c1-14(25-21(24)18-9-5-6-10-19(18)26-2)20(23)22-17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyXUBHBDRBRLFRMA-AWEZNQCLSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507813
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951566
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815234
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927219
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861185
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (CID 8526512) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The InChIKey is XUBHBDRBRLFRMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14(25-21(24)18-9-5-6-10-19(18)26-2)20(23)22-17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate has a molecular weight of 365.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8526512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).