methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate

C19H22N2O4S2 — CID 170667653

IUPACmethyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(SSc2cc(C)cc(C(=O)OC)c2N)c1N
InChIInChI=1S/C19H22N2O4S2/c1-5-25-19(23)13-7-11(3)9-15(17(13)21)27-26-14-8-10(2)6-12(16(14)20)18(22)24-4/h6-9H,5,20-21H2,1-4H3
InChIKeyZFBHOHROYNLIBH-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate

methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate (PubChem CID 170667653) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate
PubChem CID170667653
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Namemethyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(SSc2cc(C)cc(C(=O)OC)c2N)c1N
InChIInChI=1S/C19H22N2O4S2/c1-5-25-19(23)13-7-11(3)9-15(17(13)21)27-26-14-8-10(2)6-12(16(14)20)18(22)24-4/h6-9H,5,20-21H2,1-4H3
InChIKeyZFBHOHROYNLIBH-UHFFFAOYSA-N
XLogP4.23
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate
CID 103996530
ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
CID 107367701
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
2-ethoxyethyl 2-amino-3,5-dimethylbenzoate
CID 55178460
ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
CID 70398310
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate?
The IUPAC name of methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate (CID 170667653) is methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate.
What is the SMILES notation for methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate?
The canonical SMILES for methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate is CCOC(=O)c1cc(C)cc(SSc2cc(C)cc(C(=O)OC)c2N)c1N.
What is the InChIKey of methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate?
The InChIKey is ZFBHOHROYNLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-5-25-19(23)13-7-11(3)9-15(17(13)21)27-26-14-8-10(2)6-12(16(14)20)18(22)24-4/h6-9H,5,20-21H2,1-4H3.
What are the key properties of methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate?
methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate has a molecular weight of 406.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate is sourced from PubChem (CID 170667653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).