2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid

C28H51N3O2S — CID 58167689

IUPAC2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
SMILESCc1nccc(NC(CSCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)n1
InChIInChI=1S/C28H51N3O2S/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/h16,18,21-24,26H,7-15,17,19-20H2,1-6H3,(H,32,33)(H,29,30,31)
InChIKeyQCCHLICNCZCGKX-UHFFFAOYSA-N
MW493.80 g/mol
LogP7.85
Rot. Bonds20

About 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid

2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid (PubChem CID 58167689) has the molecular formula C28H51N3O2S and a molecular weight of 493.80 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
PubChem CID58167689
Molecular FormulaC28H51N3O2S
Molecular Weight493.80 g/mol
Exact Mass493.37
IUPAC Name2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
SMILESCc1nccc(NC(CSCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)n1
InChIInChI=1S/C28H51N3O2S/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/h16,18,21-24,26H,7-15,17,19-20H2,1-6H3,(H,32,33)(H,29,30,31)
InChIKeyQCCHLICNCZCGKX-UHFFFAOYSA-N
XLogP7.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid (CID 58167689) is 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid is Cc1nccc(NC(CSCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
The InChIKey is QCCHLICNCZCGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O2S/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/h16,18,21-24,26H,7-15,17,19-20H2,1-6H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
2-[(2-methylpyrimidin-4-yl)amino]-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid has a molecular weight of 493.80 g/mol, XLogP of 7.85, 20 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-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid is sourced from PubChem (CID 58167689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).