ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate

C27H26F3N3O7S — CID 10963020

IUPACethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C27H26F3N3O7S/c1-2-40-25(35)26(27(28,29)30,18-20-13-7-4-8-14-20)31-24(34)21(17-19-11-5-3-6-12-19)32-41(38,39)23-16-10-9-15-22(23)33(36)37/h3-16,21,32H,2,17-18H2,1H3,(H,31,34)/t21-,26?/m0/s1
InChIKeyLUTKFKLRZAGTHS-GVNKFJBHSA-N
MW593.58 g/mol
LogP3.71
Rot. Bonds12

About ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate

ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 10963020) has the molecular formula C27H26F3N3O7S and a molecular weight of 593.58 g/mol. Its IUPAC name is ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate
PubChem CID10963020
Molecular FormulaC27H26F3N3O7S
Molecular Weight593.58 g/mol
Exact Mass593.14
IUPAC Nameethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C27H26F3N3O7S/c1-2-40-25(35)26(27(28,29)30,18-20-13-7-4-8-14-20)31-24(34)21(17-19-11-5-3-6-12-19)32-41(38,39)23-16-10-9-15-22(23)33(36)37/h3-16,21,32H,2,17-18H2,1H3,(H,31,34)/t21-,26?/m0/s1
InChIKeyLUTKFKLRZAGTHS-GVNKFJBHSA-N
XLogP3.71
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 53.71
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 ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate (CID 10963020) is ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate is CCOC(=O)C(Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is LUTKFKLRZAGTHS-GVNKFJBHSA-N. The full InChI is InChI=1S/C27H26F3N3O7S/c1-2-40-25(35)26(27(28,29)30,18-20-13-7-4-8-14-20)31-24(34)21(17-19-11-5-3-6-12-19)32-41(38,39)23-16-10-9-15-22(23)33(36)37/h3-16,21,32H,2,17-18H2,1H3,(H,31,34)/t21-,26?/m0/s1.
What are the key properties of ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate?
ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 593.58 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 10963020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).