(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid

C10H13N3O4S — CID 28788935

IUPAC(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-18-3-2-6(10(16)17)13-9(15)7-4-12-8(14)5-11-7/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17)/t6-/m1/s1
InChIKeyJOEDBLIZOXJBRB-ZCFIWIBFSA-N
MW271.30 g/mol
LogP-0.29
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid (PubChem CID 28788935) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
PubChem CID28788935
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-18-3-2-6(10(16)17)13-9(15)7-4-12-8(14)5-11-7/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17)/t6-/m1/s1
InChIKeyJOEDBLIZOXJBRB-ZCFIWIBFSA-N
XLogP-0.29
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28788937
(2R)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789012
(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789014
(2R)-3-methyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28789250
(2S)-3-methyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28789252
(2R)-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 28789556
(2S)-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 28789558
(4R)-3-(6-oxo-1H-pyrazine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28791213
4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43105233
4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43210977
4-Methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 43210992
3-methyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43211028

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid (CID 28788935) is (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid is CSCC[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
The InChIKey is JOEDBLIZOXJBRB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-18-3-2-6(10(16)17)13-9(15)7-4-12-8(14)5-11-7/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28788935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).