2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid

C8H11N3O2S — CID 63035392

IUPAC2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid
SMILESNC(CCSc1ncccn1)C(=O)O
InChIInChI=1S/C8H11N3O2S/c9-6(7(12)13)2-5-14-8-10-3-1-4-11-8/h1,3-4,6H,2,5,9H2,(H,12,13)
InChIKeyPLUYWPQXBFWVCR-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.37
Rot. Bonds5

About 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid

2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid (PubChem CID 63035392) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid
PubChem CID63035392
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid
SMILESNC(CCSc1ncccn1)C(=O)O
InChIInChI=1S/C8H11N3O2S/c9-6(7(12)13)2-5-14-8-10-3-1-4-11-8/h1,3-4,6H,2,5,9H2,(H,12,13)
InChIKeyPLUYWPQXBFWVCR-UHFFFAOYSA-N
XLogP0.37
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid
CID 70134863
(2S)-2-amino-4-(2-amino-3-pyridinyl)butanoic acid
CID 169024941
2-amino-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63033819
(2S)-2-amino-5-oxo-6-pyridin-2-ylhexanoic acid
CID 161352195
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
2-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 63035563
2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one
CID 163744206
2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
CID 79235793
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-methylsulfanylbutanoic acid
CID 876

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid (CID 63035392) is 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid is NC(CCSc1ncccn1)C(=O)O.
What is the InChIKey of 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid?
The InChIKey is PLUYWPQXBFWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-6(7(12)13)2-5-14-8-10-3-1-4-11-8/h1,3-4,6H,2,5,9H2,(H,12,13).
What are the key properties of 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid?
2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 63035392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).