2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

C28H49N3O2S — CID 58167633

IUPAC2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1ccnc(C)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H49N3O2S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-34-20-26(28(32)33)31-27-16-18-29-25(6)30-27/h16-18,21-23,26H,7-15,19-20H2,1-6H3,(H,32,33)(H,29,30,31)/b24-17+
InChIKeyGCFQDUCIOLAGEW-JJIBRWJFSA-N
MW491.79 g/mol
LogP7.77
Rot. Bonds19

About 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 58167633) has the molecular formula C28H49N3O2S and a molecular weight of 491.79 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
PubChem CID58167633
Molecular FormulaC28H49N3O2S
Molecular Weight491.79 g/mol
Exact Mass491.35
IUPAC Name2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1ccnc(C)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H49N3O2S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-34-20-26(28(32)33)31-27-16-18-29-25(6)30-27/h16-18,21-23,26H,7-15,19-20H2,1-6H3,(H,32,33)(H,29,30,31)/b24-17+
InChIKeyGCFQDUCIOLAGEW-JJIBRWJFSA-N
XLogP7.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 58167633) is 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is C/C(=C\CSCC(Nc1ccnc(C)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The InChIKey is GCFQDUCIOLAGEW-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H49N3O2S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-34-20-26(28(32)33)31-27-16-18-29-25(6)30-27/h16-18,21-23,26H,7-15,19-20H2,1-6H3,(H,32,33)(H,29,30,31)/b24-17+.
What are the key properties of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 491.79 g/mol, XLogP of 7.77, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).