4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid

C9H13N3O6S — CID 80540480

IUPAC4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-5(8(14)15)2-3-11-19(17,18)6-4-10-9(16)12-7(6)13/h4-5,11H,2-3H2,1H3,(H,14,15)(H2,10,12,13,16)
InChIKeyDNNRYOCUNKZBLA-UHFFFAOYSA-N
MW291.29 g/mol
LogP-1.55
Rot. Bonds6

About 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid

4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540480) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540480
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-5(8(14)15)2-3-11-19(17,18)6-4-10-9(16)12-7(6)13/h4-5,11H,2-3H2,1H3,(H,14,15)(H2,10,12,13,16)
InChIKeyDNNRYOCUNKZBLA-UHFFFAOYSA-N
XLogP-1.55
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]butanoic acid
CID 28104538
(2R)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
CID 29790895
(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
CID 29790897
2-[(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
CID 43082033
4-[(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
CID 43090451
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylpentanoic acid
CID 43169506
3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
CID 43169509
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-4-methylpentanoic acid
CID 43351293
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
CID 43351297
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
CID 43351308
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
CID 43351326
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 43351333

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid (CID 80540480) is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is DNNRYOCUNKZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-5(8(14)15)2-3-11-19(17,18)6-4-10-9(16)12-7(6)13/h4-5,11H,2-3H2,1H3,(H,14,15)(H2,10,12,13,16).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid?
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 291.29 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).