(2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid

C24H25F3N2O5S — CID 68807641

IUPAC(2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CC=C(c2ccc(C[C@H](NC(=O)c3cc(F)cc(F)c3F)C(=O)O)cc2)CC1
InChIInChI=1S/C24H25F3N2O5S/c1-2-11-35(33,34)29-9-7-17(8-10-29)16-5-3-15(4-6-16)12-21(24(31)32)28-23(30)19-13-18(25)14-20(26)22(19)27/h3-7,13-14,21H,2,8-12H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1
InChIKeyNIQPVSHNEDTOOY-NRFANRHFSA-N
MW510.53 g/mol
LogP3.36
Rot. Bonds9

About (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid

(2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid (PubChem CID 68807641) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid
PubChem CID68807641
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Name(2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CC=C(c2ccc(C[C@H](NC(=O)c3cc(F)cc(F)c3F)C(=O)O)cc2)CC1
InChIInChI=1S/C24H25F3N2O5S/c1-2-11-35(33,34)29-9-7-17(8-10-29)16-5-3-15(4-6-16)12-21(24(31)32)28-23(30)19-13-18(25)14-20(26)22(19)27/h3-7,13-14,21H,2,8-12H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1
InChIKeyNIQPVSHNEDTOOY-NRFANRHFSA-N
XLogP3.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid (CID 68807641) is (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid is CCCS(=O)(=O)N1CC=C(c2ccc(C[C@H](NC(=O)c3cc(F)cc(F)c3F)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid?
The InChIKey is NIQPVSHNEDTOOY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-2-11-35(33,34)29-9-7-17(8-10-29)16-5-3-15(4-6-16)12-21(24(31)32)28-23(30)19-13-18(25)14-20(26)22(19)27/h3-7,13-14,21H,2,8-12H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid has a molecular weight of 510.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,3,5-trifluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 68807641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).