methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C17H25N3O6S2 — CID 136870532

IUPACmethyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H25N3O6S2/c1-11(2)8-20(13-4-5-28(24,25)10-13)15(22)9-27-17-18-12(6-14(21)19-17)7-16(23)26-3/h6,11,13H,4-5,7-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKeyHVZNLTOEDSPFSP-CYBMUJFWSA-N
MW431.54 g/mol
LogP0.25
Rot. Bonds8

About methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 136870532) has the molecular formula C17H25N3O6S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID136870532
Molecular FormulaC17H25N3O6S2
Molecular Weight431.54 g/mol
Exact Mass431.12
IUPAC Namemethyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H25N3O6S2/c1-11(2)8-20(13-4-5-28(24,25)10-13)15(22)9-27-17-18-12(6-14(21)19-17)7-16(23)26-3/h6,11,13H,4-5,7-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKeyHVZNLTOEDSPFSP-CYBMUJFWSA-N
XLogP0.25
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 136870532) is methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is HVZNLTOEDSPFSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O6S2/c1-11(2)8-20(13-4-5-28(24,25)10-13)15(22)9-27-17-18-12(6-14(21)19-17)7-16(23)26-3/h6,11,13H,4-5,7-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 431.54 g/mol, XLogP of 0.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 136870532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).