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

C20H33N3O5 — CID 46217829

IUPACmethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
SMILESCCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C20H33N3O5/c1-4-5-6-7-8-9-10-11-12-16(19(26)28-3)21-17(24)14-23-13-15(2)18(25)22-20(23)27/h13,16H,4-12,14H2,1-3H3,(H,21,24)(H,22,25,27)
InChIKeyMNCOBYFFEBAHDU-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.03
Rot. Bonds13

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

methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate (PubChem CID 46217829) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
PubChem CID46217829
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Namemethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
SMILESCCCCCCCCCCC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C20H33N3O5/c1-4-5-6-7-8-9-10-11-12-16(19(26)28-3)21-17(24)14-23-13-15(2)18(25)22-20(23)27/h13,16H,4-12,14H2,1-3H3,(H,21,24)(H,22,25,27)
InChIKeyMNCOBYFFEBAHDU-UHFFFAOYSA-N
XLogP2.03
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.03
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

Dimethyl-[2-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methoxy]ethyl]-(2-octanoyloxyethyl)ammonium
CID 462761
2-Hexadecanoyloxyethyl-dimethyl-[2-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methoxy]ethyl]ammonium
CID 462762
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
methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013904
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-(pentacosa-10,12-diynoylamino)ethyl]amino]acetate
CID 12184768
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetate
CID 12184771
Sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
CID 46217830
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
CID 46217831
(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941831

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
The IUPAC name of methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate (CID 46217829) is methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate.
What is the SMILES notation for methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
The canonical SMILES for methyl 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)OC.
What is the InChIKey of methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
The InChIKey is MNCOBYFFEBAHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-4-5-6-7-8-9-10-11-12-16(19(26)28-3)21-17(24)14-23-13-15(2)18(25)22-20(23)27/h13,16H,4-12,14H2,1-3H3,(H,21,24)(H,22,25,27).
What are the key properties of methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate?
methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate has a molecular weight of 395.50 g/mol, XLogP of 2.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate is sourced from PubChem (CID 46217829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).