(2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid

C13H19N3O3S — CID 154868429

IUPAC(2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)c1cnc2n1CCCC2)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-20-7-5-9(13(18)19)15-12(17)10-8-14-11-4-2-3-6-16(10)11/h8-9H,2-7H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyXIWIGODBGDTKPK-VIFPVBQESA-N
MW297.38 g/mol
LogP1.16
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid (PubChem CID 154868429) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid
PubChem CID154868429
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)c1cnc2n1CCCC2)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-20-7-5-9(13(18)19)15-12(17)10-8-14-11-4-2-3-6-16(10)11/h8-9H,2-7H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyXIWIGODBGDTKPK-VIFPVBQESA-N
XLogP1.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid with MolForge

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Related Compounds

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-7-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 166302978
(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
CID 124752186
5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823930
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
CID 95394952
3-[3,5-dimethyl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 154743110
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126439368
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
(2R)-2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906343
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid (CID 154868429) is (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid is CSCC[C@H](NC(=O)c1cnc2n1CCCC2)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid?
The InChIKey is XIWIGODBGDTKPK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-20-7-5-9(13(18)19)15-12(17)10-8-14-11-4-2-3-6-16(10)11/h8-9H,2-7H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 154868429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).