[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

C21H18N2O5S — CID 7795760

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O5S/c1-14(21(25)22-18-8-4-5-9-19(18)23(26)27)28-20(24)13-29-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m1/s1
InChIKeyYZQFZBYVTWGZLE-CQSZACIVSA-N
MW410.45 g/mol
LogP4.41
Rot. Bonds7

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 7795760) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID7795760
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O5S/c1-14(21(25)22-18-8-4-5-9-19(18)23(26)27)28-20(24)13-29-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m1/s1
InChIKeyYZQFZBYVTWGZLE-CQSZACIVSA-N
XLogP4.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (CID 7795760) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is C[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is YZQFZBYVTWGZLE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-14(21(25)22-18-8-4-5-9-19(18)23(26)27)28-20(24)13-29-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 410.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 7795760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).