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

C26H29F3N4O5S — CID 44550573

IUPAC(2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)c1
InChIInChI=1S/C26H29F3N4O5S/c1-17-9-11-32-24(13-17)31-10-2-3-12-38-23-8-7-18(14-21(23)30)15-22(25(34)35)33-39(36,37)20-6-4-5-19(16-20)26(27,28)29/h4-9,11,13-14,16,22,33H,2-3,10,12,15,30H2,1H3,(H,31,32)(H,34,35)/t22-/m0/s1
InChIKeyMMTMLJZCVSAZFC-QFIPXVFZSA-N
MW566.60 g/mol
LogP4.24
Rot. Bonds13

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

(2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550573) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is (2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44550573
Molecular FormulaC26H29F3N4O5S
Molecular Weight566.60 g/mol
Exact Mass566.18
IUPAC Name(2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)c1
InChIInChI=1S/C26H29F3N4O5S/c1-17-9-11-32-24(13-17)31-10-2-3-12-38-23-8-7-18(14-21(23)30)15-22(25(34)35)33-39(36,37)20-6-4-5-19(16-20)26(27,28)29/h4-9,11,13-14,16,22,33H,2-3,10,12,15,30H2,1H3,(H,31,32)(H,34,35)/t22-/m0/s1
InChIKeyMMTMLJZCVSAZFC-QFIPXVFZSA-N
XLogP4.24
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 54.24
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-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550573) is (2S)-3-[3-amino-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-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)c1.
What is the InChIKey of (2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is MMTMLJZCVSAZFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c1-17-9-11-32-24(13-17)31-10-2-3-12-38-23-8-7-18(14-21(23)30)15-22(25(34)35)33-39(36,37)20-6-4-5-19(16-20)26(27,28)29/h4-9,11,13-14,16,22,33H,2-3,10,12,15,30H2,1H3,(H,31,32)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-amino-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 566.60 g/mol, XLogP of 4.24, 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-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).