methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate

C20H22FN3O7S — CID 134583867

IUPACmethyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1F)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22FN3O7S/c1-12-8-9-14(15(21)10-12)11-16(20(26)31-3)22-19(25)13(2)23-32(29,30)18-7-5-4-6-17(18)24(27)28/h4-10,13,16,23H,11H2,1-3H3,(H,22,25)/t13-,16-/m0/s1
InChIKeyFPIDHCIXKGRYDP-BBRMVZONSA-N
MW467.48 g/mol
LogP1.61
Rot. Bonds9

About methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate

methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate (PubChem CID 134583867) has the molecular formula C20H22FN3O7S and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
PubChem CID134583867
Molecular FormulaC20H22FN3O7S
Molecular Weight467.48 g/mol
Exact Mass467.12
IUPAC Namemethyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1F)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22FN3O7S/c1-12-8-9-14(15(21)10-12)11-16(20(26)31-3)22-19(25)13(2)23-32(29,30)18-7-5-4-6-17(18)24(27)28/h4-10,13,16,23H,11H2,1-3H3,(H,22,25)/t13-,16-/m0/s1
InChIKeyFPIDHCIXKGRYDP-BBRMVZONSA-N
XLogP1.61
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.61
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)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate (CID 134583867) is methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(C)cc1F)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The InChIKey is FPIDHCIXKGRYDP-BBRMVZONSA-N. The full InChI is InChI=1S/C20H22FN3O7S/c1-12-8-9-14(15(21)10-12)11-16(20(26)31-3)22-19(25)13(2)23-32(29,30)18-7-5-4-6-17(18)24(27)28/h4-10,13,16,23H,11H2,1-3H3,(H,22,25)/t13-,16-/m0/s1.
What are the key properties of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate has a molecular weight of 467.48 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 134583867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).