methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate

C14H18N2O6S — CID 8766037

IUPACmethyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H18N2O6S/c1-9(23-7-6-13(17)22-3)14(18)15-11-8-10(16(19)20)4-5-12(11)21-2/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)/t9-/m0/s1
InChIKeyYROOBEHPSKKFPJ-VIFPVBQESA-N
MW342.37 g/mol
LogP2.23
Rot. Bonds8

About methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate

methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate (PubChem CID 8766037) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
PubChem CID8766037
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namemethyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H18N2O6S/c1-9(23-7-6-13(17)22-3)14(18)15-11-8-10(16(19)20)4-5-12(11)21-2/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)/t9-/m0/s1
InChIKeyYROOBEHPSKKFPJ-VIFPVBQESA-N
XLogP2.23
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.23
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

N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 5049281
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583953

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate (CID 8766037) is methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate is COC(=O)CCS[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The InChIKey is YROOBEHPSKKFPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9(23-7-6-13(17)22-3)14(18)15-11-8-10(16(19)20)4-5-12(11)21-2/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)/t9-/m0/s1.
What are the key properties of methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate has a molecular weight of 342.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 8766037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).