2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid

C11H15N3O5S — CID 119241574

IUPAC2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCn1c(=O)ccn(CC(=O)NCCSCC(=O)O)c1=O
InChIInChI=1S/C11H15N3O5S/c1-13-9(16)2-4-14(11(13)19)6-8(15)12-3-5-20-7-10(17)18/h2,4H,3,5-7H2,1H3,(H,12,15)(H,17,18)
InChIKeyLQKJUNNKTLPXKB-UHFFFAOYSA-N
MW301.32 g/mol
LogP-1.52
Rot. Bonds7

About 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241574) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241574
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCn1c(=O)ccn(CC(=O)NCCSCC(=O)O)c1=O
InChIInChI=1S/C11H15N3O5S/c1-13-9(16)2-4-14(11(13)19)6-8(15)12-3-5-20-7-10(17)18/h2,4H,3,5-7H2,1H3,(H,12,15)(H,17,18)
InChIKeyLQKJUNNKTLPXKB-UHFFFAOYSA-N
XLogP-1.52
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119241574) is 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid is Cn1c(=O)ccn(CC(=O)NCCSCC(=O)O)c1=O.
What is the InChIKey of 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is LQKJUNNKTLPXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-13-9(16)2-4-14(11(13)19)6-8(15)12-3-5-20-7-10(17)18/h2,4H,3,5-7H2,1H3,(H,12,15)(H,17,18).
What are the key properties of 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 301.32 g/mol, XLogP of -1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).