(2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid

C13H19N3O4S — CID 61132026

About (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (PubChem CID 61132026) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
• PubChem CID: 61132026
• Molecular Formula: C13H19N3O4S
• Molecular Weight: 313.38 g/mol
• Exact Mass: 313.11
• IUPAC Name: (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
• InChI: InChI=1S/C13H19N3O4S/c1-5-6(2)9(12(18)19)15-10(17)8-7(3)14-13(20)16-11(8)21-4/h6,9H,5H2,1-4H3,(H,15,17)(H,18,19)(H,14,16,20)/t6-,9-/m0/s1
• InChIKey: VYNLABMXKBKXIL-RCOVLWMOSA-N
• XLogP: 1.03
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.38
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?

The IUPAC name of (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (CID 61132026) is (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.

What is the SMILES notation for (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?

The canonical SMILES for (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O.

What is the InChIKey of (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?

The InChIKey is VYNLABMXKBKXIL-RCOVLWMOSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-5-6(2)9(12(18)19)15-10(17)8-7(3)14-13(20)16-11(8)21-4/h6,9H,5H2,1-4H3,(H,15,17)(H,18,19)(H,14,16,20)/t6-,9-/m0/s1.

What are the key properties of (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?

(2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 61132026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).