methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate

C21H20F3N3O7S — CID 178167998

IUPACmethyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20F3N3O7S/c1-34-18(28)17(12-13-3-2-4-14(11-13)21(22,23)24)25-19(29)20(9-10-20)26-35(32,33)16-7-5-15(6-8-16)27(30)31/h2-8,11,17,26H,9-10,12H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyUEGJDXNTTPPEIC-KRWDZBQOSA-N
MW515.47 g/mol
LogP2.33
Rot. Bonds9

About methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 178167998) has the molecular formula C21H20F3N3O7S and a molecular weight of 515.47 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID178167998
Molecular FormulaC21H20F3N3O7S
Molecular Weight515.47 g/mol
Exact Mass515.10
IUPAC Namemethyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20F3N3O7S/c1-34-18(28)17(12-13-3-2-4-14(11-13)21(22,23)24)25-19(29)20(9-10-20)26-35(32,33)16-7-5-15(6-8-16)27(30)31/h2-8,11,17,26H,9-10,12H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyUEGJDXNTTPPEIC-KRWDZBQOSA-N
XLogP2.33
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate (CID 178167998) is methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is UEGJDXNTTPPEIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F3N3O7S/c1-34-18(28)17(12-13-3-2-4-14(11-13)21(22,23)24)25-19(29)20(9-10-20)26-35(32,33)16-7-5-15(6-8-16)27(30)31/h2-8,11,17,26H,9-10,12H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 515.47 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 178167998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).