[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

C22H21NO5S — CID 7753088

IUPAC[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H21NO5S/c1-15(21(24)23-20-12-11-17-5-3-4-6-19(17)13-20)28-22(25)18-9-7-16(8-10-18)14-29(2,26)27/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyGBVIEDVOLBESBH-OAHLLOKOSA-N
MW411.48 g/mol
LogP3.57
Rot. Bonds6

About [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753088) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753088
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H21NO5S/c1-15(21(24)23-20-12-11-17-5-3-4-6-19(17)13-20)28-22(25)18-9-7-16(8-10-18)14-29(2,26)27/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyGBVIEDVOLBESBH-OAHLLOKOSA-N
XLogP3.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
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[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
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[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
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[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
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[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7753088) is [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is C[C@@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is GBVIEDVOLBESBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-15(21(24)23-20-12-11-17-5-3-4-6-19(17)13-20)28-22(25)18-9-7-16(8-10-18)14-29(2,26)27/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 411.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).