(2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C9H11N3O4S — CID 107775131

IUPAC(2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H11N3O4S/c1-5(13)12-6(9(15)16)3-17-8-2-7(14)10-4-11-8/h2,4,6H,3H2,1H3,(H,12,13)(H,15,16)(H,10,11,14)/t6-/m0/s1
InChIKeyMYPZAZYOFFVWLV-LURJTMIESA-N
MW257.27 g/mol
LogP-0.55
Rot. Bonds5

About (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

(2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 107775131) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID107775131
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name(2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H11N3O4S/c1-5(13)12-6(9(15)16)3-17-8-2-7(14)10-4-11-8/h2,4,6H,3H2,1H3,(H,12,13)(H,15,16)(H,10,11,14)/t6-/m0/s1
InChIKeyMYPZAZYOFFVWLV-LURJTMIESA-N
XLogP-0.55
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55143199
2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
CID 55143200
4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid
CID 55143394
2-methyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 61930953
2-(cyclopropylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 61931160
2-methyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 61931324
2-(ethylamino)-2-methyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 61931325
2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 61931527
2-(ethylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 61931528
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 61931529
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 61931530
2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
CID 63035331

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 107775131) is (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is MYPZAZYOFFVWLV-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-5(13)12-6(9(15)16)3-17-8-2-7(14)10-4-11-8/h2,4,6H,3H2,1H3,(H,12,13)(H,15,16)(H,10,11,14)/t6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 257.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).