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

C24H25F3N4O5S — CID 44550446

IUPAC(2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESNc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccccn1
InChIInChI=1S/C24H25F3N4O5S/c25-24(26,27)17-5-3-6-18(15-17)37(34,35)31-20(23(32)33)14-16-8-9-21(19(28)13-16)36-12-4-11-30-22-7-1-2-10-29-22/h1-3,5-10,13,15,20,31H,4,11-12,14,28H2,(H,29,30)(H,32,33)/t20-/m0/s1
InChIKeyZKGCNKVDPWEGNL-FQEVSTJZSA-N
MW538.55 g/mol
LogP3.54
Rot. Bonds12

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

(2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550446) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44550446
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Name(2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESNc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccccn1
InChIInChI=1S/C24H25F3N4O5S/c25-24(26,27)17-5-3-6-18(15-17)37(34,35)31-20(23(32)33)14-16-8-9-21(19(28)13-16)36-12-4-11-30-22-7-1-2-10-29-22/h1-3,5-10,13,15,20,31H,4,11-12,14,28H2,(H,29,30)(H,32,33)/t20-/m0/s1
InChIKeyZKGCNKVDPWEGNL-FQEVSTJZSA-N
XLogP3.54
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.54
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-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550446) is (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]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)ccc1OCCCNc1ccccn1.
What is the InChIKey of (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is ZKGCNKVDPWEGNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c25-24(26,27)17-5-3-6-18(15-17)37(34,35)31-20(23(32)33)14-16-8-9-21(19(28)13-16)36-12-4-11-30-22-7-1-2-10-29-22/h1-3,5-10,13,15,20,31H,4,11-12,14,28H2,(H,29,30)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-amino-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 538.55 g/mol, XLogP of 3.54, 12 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-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).