methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

C20H33N3O6 — CID 135013904

IUPACmethyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCOC(=O)C[C@@H](CCCCCCn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-14-13-23(18(26)22-17(14)25)11-9-7-6-8-10-15(12-16(24)28-5)21-19(27)29-20(2,3)4/h13,15H,6-12H2,1-5H3,(H,21,27)(H,22,25,26)/t15-/m1/s1
InChIKeyWWTXBNBQYWVZJT-OAHLLOKOSA-N
MW411.50 g/mol
LogP2.25
Rot. Bonds10

About methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (PubChem CID 135013904) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.

Molecular Properties

Compound Namemethyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
PubChem CID135013904
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Namemethyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCOC(=O)C[C@@H](CCCCCCn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-14-13-23(18(26)22-17(14)25)11-9-7-6-8-10-15(12-16(24)28-5)21-19(27)29-20(2,3)4/h13,15H,6-12H2,1-5H3,(H,21,27)(H,22,25,26)/t15-/m1/s1
InChIKeyWWTXBNBQYWVZJT-OAHLLOKOSA-N
XLogP2.25
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate with MolForge

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Related Compounds

(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 58537138
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 11733575
ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 15279643
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
CID 46217829

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The IUPAC name of methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (CID 135013904) is methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.
What is the SMILES notation for methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The canonical SMILES for methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is COC(=O)C[C@@H](CCCCCCn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The InChIKey is WWTXBNBQYWVZJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-14-13-23(18(26)22-17(14)25)11-9-7-6-8-10-15(12-16(24)28-5)21-19(27)29-20(2,3)4/h13,15H,6-12H2,1-5H3,(H,21,27)(H,22,25,26)/t15-/m1/s1.
What are the key properties of methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate has a molecular weight of 411.50 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is sourced from PubChem (CID 135013904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).