(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C10H14N2O3S — CID 135557037

IUPAC(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(C)c1cc(=O)[nH]c(S[C@@H](C)C(=O)O)n1
InChIInChI=1S/C10H14N2O3S/c1-5(2)7-4-8(13)12-10(11-7)16-6(3)9(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)/t6-/m0/s1
InChIKeyRXYWHDHZEVZLCP-LURJTMIESA-N
MW242.30 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135557037) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135557037
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(C)c1cc(=O)[nH]c(S[C@@H](C)C(=O)O)n1
InChIInChI=1S/C10H14N2O3S/c1-5(2)7-4-8(13)12-10(11-7)16-6(3)9(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)/t6-/m0/s1
InChIKeyRXYWHDHZEVZLCP-LURJTMIESA-N
XLogP1.46
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135557037) is (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CC(C)c1cc(=O)[nH]c(S[C@@H](C)C(=O)O)n1.
What is the InChIKey of (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is RXYWHDHZEVZLCP-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(2)7-4-8(13)12-10(11-7)16-6(3)9(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135557037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).