2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid

C19H31N3O5 — CID 46217831

IUPAC2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
SMILESCCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C19H31N3O5/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)
InChIKeyKDTRJCFLWMYRPG-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.95
Rot. Bonds13

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

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid (PubChem CID 46217831) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid.

Molecular Properties

Compound Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
PubChem CID46217831
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
SMILESCCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C19H31N3O5/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)
InChIKeyKDTRJCFLWMYRPG-UHFFFAOYSA-N
XLogP1.95
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(S)-6-amino-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)hexanoic acid
CID 44413677
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
6-[3-[2-Aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid
CID 23225826
(2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 67588000
8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid
CID 68654646
2-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 70286731
(2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 91047757
2-(6-Hydroxy-2,4-dioxopyrimidin-1-yl)pentadecanoic acid
CID 91189242
2-(5-Methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid
CID 139935321

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid?
The IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid (CID 46217831) is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid.
What is the SMILES notation for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid?
The canonical SMILES for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid is CCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid?
The InChIKey is KDTRJCFLWMYRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5/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).
What are the key properties of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid?
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid has a molecular weight of 381.47 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid is sourced from PubChem (CID 46217831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).