2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

C13H17N3O4S — CID 43360516

IUPAC2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C13H17N3O4S/c1-6-8(10(21-3)15-12(20)14-6)9(17)16-13(2,11(18)19)7-4-5-7/h7H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyWYBYACYDAGNVLK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.78
Rot. Bonds5

About 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 43360516) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID43360516
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C13H17N3O4S/c1-6-8(10(21-3)15-12(20)14-6)9(17)16-13(2,11(18)19)7-4-5-7/h7H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyWYBYACYDAGNVLK-UHFFFAOYSA-N
XLogP0.78
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43353350
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43356519
1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43360256
2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43618892
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43630869
(2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 61132026
(2S)-4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 61154484
(2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 61173080
4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 62041784
2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 62697858
(2R)-4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 78975857
2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 79793634

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 43360516) is 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is WYBYACYDAGNVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6-8(10(21-3)15-12(20)14-6)9(17)16-13(2,11(18)19)7-4-5-7/h7H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20).
What are the key properties of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43360516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).