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

C21H20N4O7S — CID 178167796

IUPACmethyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20N4O7S/c1-32-19(26)18(12-14-2-4-15(13-22)5-3-14)23-20(27)21(10-11-21)24-33(30,31)17-8-6-16(7-9-17)25(28)29/h2-9,18,24H,10-12H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyINHNFUMOOYMGQA-SFHVURJKSA-N
MW472.48 g/mol
LogP1.18
Rot. Bonds9

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

methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate (PubChem CID 178167796) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate
PubChem CID178167796
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Namemethyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20N4O7S/c1-32-19(26)18(12-14-2-4-15(13-22)5-3-14)23-20(27)21(10-11-21)24-33(30,31)17-8-6-16(7-9-17)25(28)29/h2-9,18,24H,10-12H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyINHNFUMOOYMGQA-SFHVURJKSA-N
XLogP1.18
TPSA168.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl (2S)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 178167998
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
1-[(4-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 60728998
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 60539774
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate (CID 178167796) is methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate?
The InChIKey is INHNFUMOOYMGQA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O7S/c1-32-19(26)18(12-14-2-4-15(13-22)5-3-14)23-20(27)21(10-11-21)24-33(30,31)17-8-6-16(7-9-17)25(28)29/h2-9,18,24H,10-12H2,1H3,(H,23,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate?
methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate has a molecular weight of 472.48 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate is sourced from PubChem (CID 178167796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).