[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

C19H20N2O6S — CID 8658427

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C19H20N2O6S/c1-4-28-17-8-6-5-7-14(17)19(23)27-12(2)18(22)20-15-11-13(21(24)25)9-10-16(15)26-3/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyHRLSHMVRJDUBQZ-LBPRGKRZSA-N
MW404.44 g/mol
LogP3.90
Rot. Bonds8

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (PubChem CID 8658427) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
PubChem CID8658427
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C19H20N2O6S/c1-4-28-17-8-6-5-7-14(17)19(23)27-12(2)18(22)20-15-11-13(21(24)25)9-10-16(15)26-3/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyHRLSHMVRJDUBQZ-LBPRGKRZSA-N
XLogP3.90
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911944
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (CID 8658427) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The InChIKey is HRLSHMVRJDUBQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-4-28-17-8-6-5-7-14(17)19(23)27-12(2)18(22)20-15-11-13(21(24)25)9-10-16(15)26-3/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate has a molecular weight of 404.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8658427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).