2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid

C15H17N3O7S — CID 18172505

IUPAC2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1c(=O)[nH]cc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C15H17N3O7S/c1-25-8-12(14(20)21)18-13(19)11(7-16-15(18)22)17-26(23,24)9-10-5-3-2-4-6-10/h2-7,12,17H,8-9H2,1H3,(H,16,22)(H,20,21)
InChIKeyAJKZXMBCEYFVOL-UHFFFAOYSA-N
MW383.38 g/mol
LogP-0.25
Rot. Bonds8

About 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid

2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid (PubChem CID 18172505) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid
PubChem CID18172505
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1c(=O)[nH]cc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C15H17N3O7S/c1-25-8-12(14(20)21)18-13(19)11(7-16-15(18)22)17-26(23,24)9-10-5-3-2-4-6-10/h2-7,12,17H,8-9H2,1H3,(H,16,22)(H,20,21)
InChIKeyAJKZXMBCEYFVOL-UHFFFAOYSA-N
XLogP-0.25
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid?
The IUPAC name of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid (CID 18172505) is 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid?
The canonical SMILES for 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid is COCC(C(=O)O)n1c(=O)[nH]cc(NS(=O)(=O)Cc2ccccc2)c1=O.
What is the InChIKey of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid?
The InChIKey is AJKZXMBCEYFVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S/c1-25-8-12(14(20)21)18-13(19)11(7-16-15(18)22)17-26(23,24)9-10-5-3-2-4-6-10/h2-7,12,17H,8-9H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid?
2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid has a molecular weight of 383.38 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid is sourced from PubChem (CID 18172505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).