(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid

C11H17N3O6S — CID 104934852

IUPAC(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C11H17N3O6S/c1-4-5-7(10(16)17)12-21(19,20)8-6-13(2)11(18)14(3)9(8)15/h6-7,12H,4-5H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyNKCOOJUORUFIBO-ZETCQYMHSA-N
MW319.34 g/mol
LogP-1.38
Rot. Bonds6

About (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid

(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid (PubChem CID 104934852) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid
PubChem CID104934852
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C11H17N3O6S/c1-4-5-7(10(16)17)12-21(19,20)8-6-13(2)11(18)14(3)9(8)15/h6-7,12H,4-5H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyNKCOOJUORUFIBO-ZETCQYMHSA-N
XLogP-1.38
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935018
methyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624369
N-[(2R)-1-hydroxybutan-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 93084014
N-(4-aminobutan-2-yl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 62094209
1,3-dimethyl-2,4-dioxo-N-pent-4-yn-2-ylpyrimidine-5-sulfonamide
CID 113245393
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
2-[(5-ethylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 54947261
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
benzene;2-(methanesulfonamido)pentanoic acid
CID 68896483
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid (CID 104934852) is (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid?
The InChIKey is NKCOOJUORUFIBO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-4-5-7(10(16)17)12-21(19,20)8-6-13(2)11(18)14(3)9(8)15/h6-7,12H,4-5H2,1-3H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid?
(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 104934852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).