2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate

C15H22N4O7 — CID 56672390

IUPAC2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate
SMILESCc1cn(CCOC(=O)CC[C@H]([NH3+])C(=O)N(C)CC(=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C15H22N4O7/c1-9-7-19(15(25)17-13(9)23)5-6-26-12(22)4-3-10(16)14(24)18(2)8-11(20)21/h7,10H,3-6,8,16H2,1-2H3,(H,20,21)(H,17,23,25)/t10-/m0/s1
InChIKeyXFGLODUTBSJMSY-JTQLQIEISA-N
MW370.36 g/mol
LogP-4.01
Rot. Bonds9

About 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate

2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate (PubChem CID 56672390) has the molecular formula C15H22N4O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate
PubChem CID56672390
Molecular FormulaC15H22N4O7
Molecular Weight370.36 g/mol
Exact Mass370.15
IUPAC Name2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate
SMILESCc1cn(CCOC(=O)CC[C@H]([NH3+])C(=O)N(C)CC(=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C15H22N4O7/c1-9-7-19(15(25)17-13(9)23)5-6-26-12(22)4-3-10(16)14(24)18(2)8-11(20)21/h7,10H,3-6,8,16H2,1-2H3,(H,20,21)(H,17,23,25)/t10-/m0/s1
InChIKeyXFGLODUTBSJMSY-JTQLQIEISA-N
XLogP-4.01
TPSA169.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-4.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate?
The IUPAC name of 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate (CID 56672390) is 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate.
What is the SMILES notation for 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate?
The canonical SMILES for 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate is Cc1cn(CCOC(=O)CC[C@H]([NH3+])C(=O)N(C)CC(=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate?
The InChIKey is XFGLODUTBSJMSY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N4O7/c1-9-7-19(15(25)17-13(9)23)5-6-26-12(22)4-3-10(16)14(24)18(2)8-11(20)21/h7,10H,3-6,8,16H2,1-2H3,(H,20,21)(H,17,23,25)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate?
2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate has a molecular weight of 370.36 g/mol, XLogP of -4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate is sourced from PubChem (CID 56672390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).