(2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C28H31F3N4O6S — CID 44550690

IUPAC(2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIInChI=1S/C28H31F3N4O6S/c1-18-10-12-33-26(14-18)32-11-3-4-13-41-25-9-8-20(15-23(25)34-19(2)36)16-24(27(37)38)35-42(39,40)22-7-5-6-21(17-22)28(29,30)31/h5-10,12,14-15,17,24,35H,3-4,11,13,16H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)/t24-/m0/s1
InChIKeyHUIVUZCGJQLTSS-DEOSSOPVSA-N
MW608.64 g/mol
LogP4.61
Rot. Bonds14

About (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550690) has the molecular formula C28H31F3N4O6S and a molecular weight of 608.64 g/mol. Its IUPAC name is (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44550690
Molecular FormulaC28H31F3N4O6S
Molecular Weight608.64 g/mol
Exact Mass608.19
IUPAC Name(2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIInChI=1S/C28H31F3N4O6S/c1-18-10-12-33-26(14-18)32-11-3-4-13-41-25-9-8-20(15-23(25)34-19(2)36)16-24(27(37)38)35-42(39,40)22-7-5-6-21(17-22)28(29,30)31/h5-10,12,14-15,17,24,35H,3-4,11,13,16H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)/t24-/m0/s1
InChIKeyHUIVUZCGJQLTSS-DEOSSOPVSA-N
XLogP4.61
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550690) is (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1.
What is the InChIKey of (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is HUIVUZCGJQLTSS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31F3N4O6S/c1-18-10-12-33-26(14-18)32-11-3-4-13-41-25-9-8-20(15-23(25)34-19(2)36)16-24(27(37)38)35-42(39,40)22-7-5-6-21(17-22)28(29,30)31/h5-10,12,14-15,17,24,35H,3-4,11,13,16H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 608.64 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-acetamido-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).