methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

C28H48ClN3O2S — CID 135231732

IUPACmethyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)Nc1nccc(Cl)n1
InChIInChI=1S/C28H48ClN3O2S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-35-20-25(27(33)34-6)31-28-30-18-16-26(29)32-28/h16-18,21-23,25H,7-15,19-20H2,1-6H3,(H,30,31,32)/b24-17+/t22?,23?,25-/m0/s1
InChIKeyNCPSYVYAKORCPI-GJKIFWGMSA-N
MW526.23 g/mol
LogP8.20
Rot. Bonds19

About methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (PubChem CID 135231732) has the molecular formula C28H48ClN3O2S and a molecular weight of 526.23 g/mol. Its IUPAC name is methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
PubChem CID135231732
Molecular FormulaC28H48ClN3O2S
Molecular Weight526.23 g/mol
Exact Mass525.32
IUPAC Namemethyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)Nc1nccc(Cl)n1
InChIInChI=1S/C28H48ClN3O2S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-35-20-25(27(33)34-6)31-28-30-18-16-26(29)32-28/h16-18,21-23,25H,7-15,19-20H2,1-6H3,(H,30,31,32)/b24-17+/t22?,23?,25-/m0/s1
InChIKeyNCPSYVYAKORCPI-GJKIFWGMSA-N
XLogP8.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.23
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (CID 135231732) is methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is COC(=O)[C@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)Nc1nccc(Cl)n1.
What is the InChIKey of methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
The InChIKey is NCPSYVYAKORCPI-GJKIFWGMSA-N. The full InChI is InChI=1S/C28H48ClN3O2S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-35-20-25(27(33)34-6)31-28-30-18-16-26(29)32-28/h16-18,21-23,25H,7-15,19-20H2,1-6H3,(H,30,31,32)/b24-17+/t22?,23?,25-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate has a molecular weight of 526.23 g/mol, XLogP of 8.20, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 135231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).