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

C10H15N3O7S — CID 104935018

IUPAC(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CCO)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C10H15N3O7S/c1-12-5-7(8(15)13(2)10(12)18)21(19,20)11-6(3-4-14)9(16)17/h5-6,11,14H,3-4H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeySLRGZPQYAUSZJP-LURJTMIESA-N
MW321.31 g/mol
LogP-2.80
Rot. Bonds6

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

(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 104935018) has the molecular formula C10H15N3O7S and a molecular weight of 321.31 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID104935018
Molecular FormulaC10H15N3O7S
Molecular Weight321.31 g/mol
Exact Mass321.06
IUPAC Name(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CCO)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C10H15N3O7S/c1-12-5-7(8(15)13(2)10(12)18)21(19,20)11-6(3-4-14)9(16)17/h5-6,11,14H,3-4H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeySLRGZPQYAUSZJP-LURJTMIESA-N
XLogP-2.80
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-2.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]pentanoic acid
CID 104934852
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
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
1,3-dimethyl-2,4-dioxo-N-pent-4-yn-2-ylpyrimidine-5-sulfonamide
CID 113245393
N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 106843925
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2S)-2-[(2-bromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935022
1,3-dimethyl-N-(2-methylprop-2-enyl)-2,4-dioxopyrimidine-5-sulfonamide
CID 114616428
(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 104935052
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid (CID 104935018) is (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid is Cn1cc(S(=O)(=O)N[C@@H](CCO)C(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is SLRGZPQYAUSZJP-LURJTMIESA-N. The full InChI is InChI=1S/C10H15N3O7S/c1-12-5-7(8(15)13(2)10(12)18)21(19,20)11-6(3-4-14)9(16)17/h5-6,11,14H,3-4H2,1-2H3,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid?
(2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 321.31 g/mol, XLogP of -2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 104935018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).