methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate

C22H26N2O8S — CID 55608063

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O8S/c1-29-18-7-5-14(9-17(18)24(27)28)12-33-13-21(25)23-16(11-22(26)32-4)15-6-8-19(30-2)20(10-15)31-3/h5-10,16H,11-13H2,1-4H3,(H,23,25)
InChIKeyGTOKBPBFESMLCK-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.27
Rot. Bonds12

About methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 55608063) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID55608063
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O8S/c1-29-18-7-5-14(9-17(18)24(27)28)12-33-13-21(25)23-16(11-22(26)32-4)15-6-8-19(30-2)20(10-15)31-3/h5-10,16H,11-13H2,1-4H3,(H,23,25)
InChIKeyGTOKBPBFESMLCK-UHFFFAOYSA-N
XLogP3.27
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606419
N-[1-(3,4-dimethoxyphenyl)propyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132659077
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 132659871
methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637287
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120684284

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate (CID 55608063) is methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is GTOKBPBFESMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-29-18-7-5-14(9-17(18)24(27)28)12-33-13-21(25)23-16(11-22(26)32-4)15-6-8-19(30-2)20(10-15)31-3/h5-10,16H,11-13H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 478.52 g/mol, XLogP of 3.27, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 55608063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).