2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid

C14H19N3O3S — CID 43172569

IUPAC2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C14H19N3O3S/c1-7-10(12(21-4)16-8(2)15-7)11(18)17-14(3,13(19)20)9-5-6-9/h9H,5-6H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyFXJFECMQRHYAAJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.80
Rot. Bonds5

About 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid

2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 43172569) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID43172569
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C14H19N3O3S/c1-7-10(12(21-4)16-8(2)15-7)11(18)17-14(3,13(19)20)9-5-6-9/h9H,5-6H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyFXJFECMQRHYAAJ-UHFFFAOYSA-N
XLogP1.80
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid (CID 43172569) is 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid is CSc1nc(C)nc(C)c1C(=O)NC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is FXJFECMQRHYAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-7-10(12(21-4)16-8(2)15-7)11(18)17-14(3,13(19)20)9-5-6-9/h9H,5-6H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43172569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).