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

C20H20F3N3O7S — CID 126559219

IUPACmethyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O7S/c1-12(25-34(31,32)17-6-4-3-5-16(17)26(29)30)18(27)24-15(19(28)33-2)11-13-7-9-14(10-8-13)20(21,22)23/h3-10,12,15,25H,11H2,1-2H3,(H,24,27)/t12-,15-/m0/s1
InChIKeyIIZBPVZEAIIGFN-WFASDCNBSA-N
MW503.46 g/mol
LogP2.18
Rot. Bonds9

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

methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 126559219) has the molecular formula C20H20F3N3O7S and a molecular weight of 503.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID126559219
Molecular FormulaC20H20F3N3O7S
Molecular Weight503.46 g/mol
Exact Mass503.10
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O7S/c1-12(25-34(31,32)17-6-4-3-5-16(17)26(29)30)18(27)24-15(19(28)33-2)11-13-7-9-14(10-8-13)20(21,22)23/h3-10,12,15,25H,11H2,1-2H3,(H,24,27)/t12-,15-/m0/s1
InChIKeyIIZBPVZEAIIGFN-WFASDCNBSA-N
XLogP2.18
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 52.18
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-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 126559219) is methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is IIZBPVZEAIIGFN-WFASDCNBSA-N. The full InChI is InChI=1S/C20H20F3N3O7S/c1-12(25-34(31,32)17-6-4-3-5-16(17)26(29)30)18(27)24-15(19(28)33-2)11-13-7-9-14(10-8-13)20(21,22)23/h3-10,12,15,25H,11H2,1-2H3,(H,24,27)/t12-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 503.46 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 126559219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).