(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione

C9H15N3O4S — CID 158809422

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
SMILESCSCC[C@H](N)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H11NO2S.C4H4N2O2/c1-9-3-2-4(6)5(7)8;7-3-1-2-5-4(8)6-3/h4H,2-3,6H2,1H3,(H,7,8);1-2H,(H2,5,6,7,8)/t4-;/m0./s1
InChIKeyIUMJBEMYNTUZID-WCCKRBBISA-N
MW261.30 g/mol
LogP-0.79
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione

(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione (PubChem CID 158809422) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
PubChem CID158809422
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
SMILESCSCC[C@H](N)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H11NO2S.C4H4N2O2/c1-9-3-2-4(6)5(7)8;7-3-1-2-5-4(8)6-3/h4H,2-3,6H2,1H3,(H,7,8);1-2H,(H2,5,6,7,8)/t4-;/m0./s1
InChIKeyIUMJBEMYNTUZID-WCCKRBBISA-N
XLogP-0.79
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 42600451
2-aminopropanoic acid;1H-pyrimidine-2,4-dione
CID 67066163
(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione
CID 68725078
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
CID 71277141
2-amino-4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
CID 161820371
5-[(3-Amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 3761798
(3-Amino-3-carboxypropyl)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium
CID 3761799
[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium
CID 7083923
5-(((S)-3-amino-3-carboxypropyl)(methyl)sulfonio)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 16398937
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione (CID 158809422) is (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione is CSCC[C@H](N)C(=O)O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione?
The InChIKey is IUMJBEMYNTUZID-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2S.C4H4N2O2/c1-9-3-2-4(6)5(7)8;7-3-1-2-5-4(8)6-3/h4H,2-3,6H2,1H3,(H,7,8);1-2H,(H2,5,6,7,8)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione?
(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione has a molecular weight of 261.30 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158809422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).