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

C27H46ClN3O2S — CID 135223510

IUPAC(2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSC[C@H](Nc1ccnc(Cl)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H46ClN3O2S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-34-19-24(26(32)33)30-25-15-17-29-27(28)31-25/h15-17,20-22,24H,6-14,18-19H2,1-5H3,(H,32,33)(H,29,30,31)/b23-16+/t21?,22?,24-/m0/s1
InChIKeyNGFNSJKSMSHNGO-KVWUYBFTSA-N
MW512.20 g/mol
LogP8.11
Rot. Bonds19

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

(2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 135223510) has the molecular formula C27H46ClN3O2S and a molecular weight of 512.20 g/mol. Its IUPAC name is (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
PubChem CID135223510
Molecular FormulaC27H46ClN3O2S
Molecular Weight512.20 g/mol
Exact Mass511.30
IUPAC Name(2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSC[C@H](Nc1ccnc(Cl)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H46ClN3O2S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-34-19-24(26(32)33)30-25-15-17-29-27(28)31-25/h15-17,20-22,24H,6-14,18-19H2,1-5H3,(H,32,33)(H,29,30,31)/b23-16+/t21?,22?,24-/m0/s1
InChIKeyNGFNSJKSMSHNGO-KVWUYBFTSA-N
XLogP8.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 58.11
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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Launch Full Analysis

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-(pyrimidin-2-ylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167546
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 135223510) is (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is C/C(=C\CSC[C@H](Nc1ccnc(Cl)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The InChIKey is NGFNSJKSMSHNGO-KVWUYBFTSA-N. The full InChI is InChI=1S/C27H46ClN3O2S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-34-19-24(26(32)33)30-25-15-17-29-27(28)31-25/h15-17,20-22,24H,6-14,18-19H2,1-5H3,(H,32,33)(H,29,30,31)/b23-16+/t21?,22?,24-/m0/s1.
What are the key properties of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
(2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 512.20 g/mol, XLogP of 8.11, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 135223510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).