(2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid

C9H13N3O3S2 — CID 28777287

IUPAC(2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1snnc1C)C(=O)O
InChIInChI=1S/C9H13N3O3S2/c1-5-7(17-12-11-5)8(13)10-6(9(14)15)3-4-16-2/h6H,3-4H2,1-2H3,(H,10,13)(H,14,15)/t6-/m0/s1
InChIKeyVFRBHWCWJUNOQF-LURJTMIESA-N
MW275.36 g/mol
LogP0.78
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid (PubChem CID 28777287) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
PubChem CID28777287
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name(2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1snnc1C)C(=O)O
InChIInChI=1S/C9H13N3O3S2/c1-5-7(17-12-11-5)8(13)10-6(9(14)15)3-4-16-2/h6H,3-4H2,1-2H3,(H,10,13)(H,14,15)/t6-/m0/s1
InChIKeyVFRBHWCWJUNOQF-LURJTMIESA-N
XLogP0.78
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-ethyl-2-hydroxyethyl)(4-methyl(1,2,3-thiadiazol-5-yl))carboxamide
CID 6852055
N-(2-hydroxy-2-methyl-3-(methylthio)propyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 71787175
N-(2-hydroxy-2-methyl-4-(methylthio)butyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 71787271
N-[(2S)-1-hydroxybutan-2-yl]-4-methylthiadiazole-5-carboxamide
CID 7293411
N-[(2R)-1-hydroxybutan-2-yl]-4-methylthiadiazole-5-carboxamide
CID 7293412
Methyl 2-[(4-methylthiadiazole-5-carbonyl)amino]acetate
CID 7576836
(2R)-4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 28777208
(2S)-4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 28777211
(2R)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
CID 28777285
(2S,3R)-3-hydroxy-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
CID 28777376
(2R)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
CID 28777553
(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
CID 28777555

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid (CID 28777287) is (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid is CSCC[C@H](NC(=O)c1snnc1C)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is VFRBHWCWJUNOQF-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-5-7(17-12-11-5)8(13)10-6(9(14)15)3-4-16-2/h6H,3-4H2,1-2H3,(H,10,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 275.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28777287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).