2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid

C15H22N4O7 — CID 56672391

IUPAC2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid
SMILESCc1cn(CCOC(=O)CC[C@H](N)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-1.96
Rot. Bonds9

About 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid

2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid (PubChem CID 56672391) has the molecular formula C15H22N4O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid
PubChem CID56672391
Molecular FormulaC15H22N4O7
Molecular Weight370.36 g/mol
Exact Mass370.15
IUPAC Name2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid
SMILESCc1cn(CCOC(=O)CC[C@H](N)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-1.96
TPSA164.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid (CID 56672391) is 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid is Cc1cn(CCOC(=O)CC[C@H](N)C(=O)N(C)CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid?
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-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid?
2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid has a molecular weight of 370.36 g/mol, XLogP of -1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid is sourced from PubChem (CID 56672391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).