(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H13N3O5S — CID 28773282

IUPAC(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)12-7(14)5-4-11-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,12,14)(H,16,17)(H2,11,13,15,18)/t6-/m0/s1
InChIKeyVOFNPQUMWNPKRP-LURJTMIESA-N
MW287.30 g/mol
LogP-1.00
Rot. Bonds6

About (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 28773282) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID28773282
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)12-7(14)5-4-11-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,12,14)(H,16,17)(H2,11,13,15,18)/t6-/m0/s1
InChIKeyVOFNPQUMWNPKRP-LURJTMIESA-N
XLogP-1.00
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
CID 158809422
2-amino-4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
CID 161820371
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 24710414
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214701
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214703
(2R)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28773280
(2R)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
CID 28773296
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
CID 28773298
(2R)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 28773308
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 28773310
(4R)-3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28773380
S-[(1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinyl)methyl]-L-cysteine
CID 39733612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 28773282) is (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VOFNPQUMWNPKRP-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)12-7(14)5-4-11-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,12,14)(H,16,17)(H2,11,13,15,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 287.30 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 28773282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).