(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid

C12H15N3O3S2 — CID 106442693

IUPAC(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1cc(=O)n2ccsc2n1)[C@H](N)C(=O)O
InChIInChI=1S/C12H15N3O3S2/c1-12(2,9(13)10(17)18)20-6-7-5-8(16)15-3-4-19-11(15)14-7/h3-5,9H,6,13H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyYSXWYFAASSKSMY-SECBINFHSA-N
MW313.40 g/mol
LogP1.18
Rot. Bonds5

About (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid

(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (PubChem CID 106442693) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
PubChem CID106442693
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1cc(=O)n2ccsc2n1)[C@H](N)C(=O)O
InChIInChI=1S/C12H15N3O3S2/c1-12(2,9(13)10(17)18)20-6-7-5-8(16)15-3-4-19-11(15)14-7/h3-5,9H,6,13H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyYSXWYFAASSKSMY-SECBINFHSA-N
XLogP1.18
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106443430
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66232840
(2S)-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 120614967
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-methylcarbamimidothioate
CID 8776315
N-(1-aminopropan-2-yl)-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119582961
N-ethyl-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134063399
2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 119206174
7-[(2-amino-4-methylphenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43302546
7-(but-2-ynylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86794266
7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47359347
7-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47110967

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (CID 106442693) is (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is CC(C)(SCc1cc(=O)n2ccsc2n1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The InChIKey is YSXWYFAASSKSMY-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-12(2,9(13)10(17)18)20-6-7-5-8(16)15-3-4-19-11(15)14-7/h3-5,9H,6,13H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106442693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).