methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate

C22H31NO5S — CID 142012610

IUPACmethyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate
SMILESCOC(=O)C(CCCC(=O)C1(CCCSC)CCC1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H31NO5S/c1-28-21(25)18(16-17-8-10-19(11-9-17)23(26)27)6-3-7-20(24)22(12-4-13-22)14-5-15-29-2/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyGZZNYEXYHDEKAK-UHFFFAOYSA-N
MW421.56 g/mol
LogP4.98
Rot. Bonds13

About methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate

methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate (PubChem CID 142012610) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate
PubChem CID142012610
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Namemethyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate
SMILESCOC(=O)C(CCCC(=O)C1(CCCSC)CCC1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H31NO5S/c1-28-21(25)18(16-17-8-10-19(11-9-17)23(26)27)6-3-7-20(24)22(12-4-13-22)14-5-15-29-2/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyGZZNYEXYHDEKAK-UHFFFAOYSA-N
XLogP4.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride
CID 160855717
methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate
CID 22660096
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 162081931
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate?
The IUPAC name of methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate (CID 142012610) is methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate is COC(=O)C(CCCC(=O)C1(CCCSC)CCC1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate?
The InChIKey is GZZNYEXYHDEKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-28-21(25)18(16-17-8-10-19(11-9-17)23(26)27)6-3-7-20(24)22(12-4-13-22)14-5-15-29-2/h8-11,18H,3-7,12-16H2,1-2H3.
What are the key properties of methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate?
methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate has a molecular weight of 421.56 g/mol, XLogP of 4.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate is sourced from PubChem (CID 142012610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).