2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

C28H43N3O2S — CID 58167704

IUPAC2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccnc(C)n1)C(=O)O
InChIInChI=1S/C28H43N3O2S/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/h10,12,14,16-18,26H,7-9,11,13,15,19-20H2,1-6H3,(H,32,33)(H,29,30,31)/b22-12+,23-14+,24-17+
InChIKeyKKTGPFLRXHPJEM-AKFUTBFXSA-N
MW485.74 g/mol
LogP7.53
Rot. Bonds16

About 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (PubChem CID 58167704) has the molecular formula C28H43N3O2S and a molecular weight of 485.74 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
PubChem CID58167704
Molecular FormulaC28H43N3O2S
Molecular Weight485.74 g/mol
Exact Mass485.31
IUPAC Name2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccnc(C)n1)C(=O)O
InChIInChI=1S/C28H43N3O2S/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/h10,12,14,16-18,26H,7-9,11,13,15,19-20H2,1-6H3,(H,32,33)(H,29,30,31)/b22-12+,23-14+,24-17+
InChIKeyKKTGPFLRXHPJEM-AKFUTBFXSA-N
XLogP7.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 57.53
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-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (CID 58167704) is 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccnc(C)n1)C(=O)O.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The InChIKey is KKTGPFLRXHPJEM-AKFUTBFXSA-N. The full InChI is InChI=1S/C28H43N3O2S/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/h10,12,14,16-18,26H,7-9,11,13,15,19-20H2,1-6H3,(H,32,33)(H,29,30,31)/b22-12+,23-14+,24-17+.
What are the key properties of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid has a molecular weight of 485.74 g/mol, XLogP of 7.53, 16 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-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).