(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C25H27F3N4O5S — CID 44550447

IUPAC(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESNc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1
InChIInChI=1S/C25H27F3N4O5S/c26-25(27,28)18-6-5-7-19(16-18)38(35,36)32-21(24(33)34)15-17-9-10-22(20(29)14-17)37-13-4-3-12-31-23-8-1-2-11-30-23/h1-2,5-11,14,16,21,32H,3-4,12-13,15,29H2,(H,30,31)(H,33,34)/t21-/m0/s1
InChIKeyAEFPUSNNPXBSKD-NRFANRHFSA-N
MW552.58 g/mol
LogP3.93
Rot. Bonds13

About (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550447) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44550447
Molecular FormulaC25H27F3N4O5S
Molecular Weight552.58 g/mol
Exact Mass552.17
IUPAC Name(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESNc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1
InChIInChI=1S/C25H27F3N4O5S/c26-25(27,28)18-6-5-7-19(16-18)38(35,36)32-21(24(33)34)15-17-9-10-22(20(29)14-17)37-13-4-3-12-31-23-8-1-2-11-30-23/h1-2,5-11,14,16,21,32H,3-4,12-13,15,29H2,(H,30,31)(H,33,34)/t21-/m0/s1
InChIKeyAEFPUSNNPXBSKD-NRFANRHFSA-N
XLogP3.93
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550447) is (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1.
What is the InChIKey of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is AEFPUSNNPXBSKD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c26-25(27,28)18-6-5-7-19(16-18)38(35,36)32-21(24(33)34)15-17-9-10-22(20(29)14-17)37-13-4-3-12-31-23-8-1-2-11-30-23/h1-2,5-11,14,16,21,32H,3-4,12-13,15,29H2,(H,30,31)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 552.58 g/mol, XLogP of 3.93, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).