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

C10H13N3O4S — CID 107775290

IUPAC(2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-5-11-8(15)3-9(12-5)18-4-7(10(16)17)13-6(2)14/h3,7H,4H2,1-2H3,(H,13,14)(H,16,17)(H,11,12,15)/t7-/m0/s1
InChIKeyMGOITVVNRHQQCM-ZETCQYMHSA-N
MW271.30 g/mol
LogP-0.24
Rot. Bonds5

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

(2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 107775290) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID107775290
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name(2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-5-11-8(15)3-9(12-5)18-4-7(10(16)17)13-6(2)14/h3,7H,4H2,1-2H3,(H,13,14)(H,16,17)(H,11,12,15)/t7-/m0/s1
InChIKeyMGOITVVNRHQQCM-ZETCQYMHSA-N
XLogP-0.24
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 107775290) is (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1cc(=O)[nH]c(C)n1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is MGOITVVNRHQQCM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-5-11-8(15)3-9(12-5)18-4-7(10(16)17)13-6(2)14/h3,7H,4H2,1-2H3,(H,13,14)(H,16,17)(H,11,12,15)/t7-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.24, 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-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107775290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).