2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

C30H52N4O4S — CID 135231733

IUPAC2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1nccc(N(C)CC(=O)O)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H52N4O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33)/b25-17+
InChIKeyIVJCJWMMMMBOGO-KOEQRZSOSA-N
MW564.84 g/mol
LogP6.98
Rot. Bonds22

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

2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 135231733) has the molecular formula C30H52N4O4S and a molecular weight of 564.84 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
PubChem CID135231733
Molecular FormulaC30H52N4O4S
Molecular Weight564.84 g/mol
Exact Mass564.37
IUPAC Name2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1nccc(N(C)CC(=O)O)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H52N4O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33)/b25-17+
InChIKeyIVJCJWMMMMBOGO-KOEQRZSOSA-N
XLogP6.98
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.84
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 135231733) is 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is C/C(=C\CSCC(Nc1nccc(N(C)CC(=O)O)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The InChIKey is IVJCJWMMMMBOGO-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H52N4O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33)/b25-17+.
What are the key properties of 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 564.84 g/mol, XLogP of 6.98, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 135231733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).