2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

C27H47N3O2S — CID 58167546

IUPAC2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1ncccn1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H47N3O2S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-19-33-20-25(26(31)32)30-27-28-17-9-18-29-27/h9,16-18,21-23,25H,6-8,10-15,19-20H2,1-5H3,(H,31,32)(H,28,29,30)/b24-16+
InChIKeyPEQZHJIUERNVPB-LFVJCYFKSA-N
MW477.76 g/mol
LogP7.46
Rot. Bonds19

About 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 58167546) has the molecular formula C27H47N3O2S and a molecular weight of 477.76 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
PubChem CID58167546
Molecular FormulaC27H47N3O2S
Molecular Weight477.76 g/mol
Exact Mass477.34
IUPAC Name2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1ncccn1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H47N3O2S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-19-33-20-25(26(31)32)30-27-28-17-9-18-29-27/h9,16-18,21-23,25H,6-8,10-15,19-20H2,1-5H3,(H,31,32)(H,28,29,30)/b24-16+
InChIKeyPEQZHJIUERNVPB-LFVJCYFKSA-N
XLogP7.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.76
LogP ≤ 57.46
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'}

Analyze 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid with MolForge

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Related Compounds

[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium
CID 163662221
(2R)-2-[(2-aminopyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 44176870
(2R)-2-[(2-hydrazinylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 44193663
pyrimid-2-yl-Cys((E,E)-farnesyl)((E,E)-farnesyl)-OH
CID 44193664
3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid
CID 58167530
2-[(2-methylpyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167633
3-Hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid
CID 58167654
2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58167657
2-[(2-Methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 58167689
2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 58167704
2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 58167721
2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58167732

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 58167546) is 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is C/C(=C\CSCC(Nc1ncccn1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The InChIKey is PEQZHJIUERNVPB-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H47N3O2S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-19-33-20-25(26(31)32)30-27-28-17-9-18-29-27/h9,16-18,21-23,25H,6-8,10-15,19-20H2,1-5H3,(H,31,32)(H,28,29,30)/b24-16+.
What are the key properties of 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 477.76 g/mol, XLogP of 7.46, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).