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

C12H17N3O4S — CID 107775140

IUPAC(2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-6(2)11-14-9(17)4-10(15-11)20-5-8(12(18)19)13-7(3)16/h4,6,8H,5H2,1-3H3,(H,13,16)(H,18,19)(H,14,15,17)/t8-/m0/s1
InChIKeySQTVGQYCWFMHAA-QMMMGPOBSA-N
MW299.35 g/mol
LogP0.57
Rot. Bonds6

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

(2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 107775140) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID107775140
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-6(2)11-14-9(17)4-10(15-11)20-5-8(12(18)19)13-7(3)16/h4,6,8H,5H2,1-3H3,(H,13,16)(H,18,19)(H,14,15,17)/t8-/m0/s1
InChIKeySQTVGQYCWFMHAA-QMMMGPOBSA-N
XLogP0.57
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.57
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-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 107775140) is (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1cc(=O)[nH]c(C(C)C)n1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is SQTVGQYCWFMHAA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-6(2)11-14-9(17)4-10(15-11)20-5-8(12(18)19)13-7(3)16/h4,6,8H,5H2,1-3H3,(H,13,16)(H,18,19)(H,14,15,17)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.57, 6 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-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107775140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).