[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C21H19NO3S — CID 8507813

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H19NO3S/c1-14(25-21(24)16-8-11-19(26-2)12-9-16)20(23)22-18-10-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyZCAIFABPXYGDKV-AWEZNQCLSA-N
MW365.45 g/mol
LogP4.75
Rot. Bonds5

About [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8507813) 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] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8507813
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H19NO3S/c1-14(25-21(24)16-8-11-19(26-2)12-9-16)20(23)22-18-10-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyZCAIFABPXYGDKV-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

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966531
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526512
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994579
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753088
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8507813) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is ZCAIFABPXYGDKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14(25-21(24)16-8-11-19(26-2)12-9-16)20(23)22-18-10-7-15-5-3-4-6-17(15)13-18/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] 4-methylsulfanylbenzoate?
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-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] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).