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

C13H19N3O4S — CID 61173080

IUPAC(2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=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
InChIKeyVYNLABMXKBKXIL-HSOSERFQSA-N
MW313.38 g/mol
LogP1.03
Rot. Bonds6

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

(2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (PubChem CID 61173080) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
PubChem CID61173080
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=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
InChIKeyVYNLABMXKBKXIL-HSOSERFQSA-N
XLogP1.03
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (CID 61173080) is (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The InChIKey is VYNLABMXKBKXIL-HSOSERFQSA-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)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
(2S)-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)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 61173080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).