sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate

C19H30N3NaO5 — CID 46217830

IUPACsodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
SMILESCCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)[O-].[Na+]
InChIInChI=1S/C19H31N3O5.Na/c1-3-4-5-6-7-8-9-10-11-15(18(25)26)20-16(23)13-22-12-14(2)17(24)21-19(22)27;/h12,15H,3-11,13H2,1-2H3,(H,20,23)(H,25,26)(H,21,24,27);/q;+1/p-1
InChIKeyMLMMXXGRFGIRPG-UHFFFAOYSA-M
MW403.46 g/mol
LogP-2.39
Rot. Bonds13

About sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate

sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate (PubChem CID 46217830) has the molecular formula C19H30N3NaO5 and a molecular weight of 403.46 g/mol. Its IUPAC name is sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate.

Molecular Properties

Compound Namesodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
PubChem CID46217830
Molecular FormulaC19H30N3NaO5
Molecular Weight403.46 g/mol
Exact Mass403.21
IUPAC Namesodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
SMILESCCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)[O-].[Na+]
InChIInChI=1S/C19H31N3O5.Na/c1-3-4-5-6-7-8-9-10-11-15(18(25)26)20-16(23)13-22-12-14(2)17(24)21-19(22)27;/h12,15H,3-11,13H2,1-2H3,(H,20,23)(H,25,26)(H,21,24,27);/q;+1/p-1
InChIKeyMLMMXXGRFGIRPG-UHFFFAOYSA-M
XLogP-2.39
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetic acid
CID 12184775
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
2-[2-(5-Fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid
CID 10245992
2-(5-Methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid
CID 139935321
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 11733575
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetate
CID 12184771
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
CID 46217829
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
CID 46217831
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 100941829
(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 100941830
(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941831
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
The IUPAC name of sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate (CID 46217830) is sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate.
What is the SMILES notation for sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
The canonical SMILES for sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate is CCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
The InChIKey is MLMMXXGRFGIRPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31N3O5.Na/c1-3-4-5-6-7-8-9-10-11-15(18(25)26)20-16(23)13-22-12-14(2)17(24)21-19(22)27;/h12,15H,3-11,13H2,1-2H3,(H,20,23)(H,25,26)(H,21,24,27);/q;+1/p-1.
What are the key properties of sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate has a molecular weight of 403.46 g/mol, XLogP of -2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate is sourced from PubChem (CID 46217830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).