(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid

C12H20N4O4S — CID 79096302

IUPAC(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)N1CCN2C(=O)NCC2C1)C(=O)O
InChIInChI=1S/C12H20N4O4S/c1-21-5-2-9(10(17)18)14-12(20)15-3-4-16-8(7-15)6-13-11(16)19/h8-9H,2-7H2,1H3,(H,13,19)(H,14,20)(H,17,18)/t8?,9-/m0/s1
InChIKeyKBWHKBVWPXZDDG-GKAPJAKFSA-N
MW316.38 g/mol
LogP-0.39
Rot. Bonds5

About (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid (PubChem CID 79096302) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
PubChem CID79096302
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)N1CCN2C(=O)NCC2C1)C(=O)O
InChIInChI=1S/C12H20N4O4S/c1-21-5-2-9(10(17)18)14-12(20)15-3-4-16-8(7-15)6-13-11(16)19/h8-9H,2-7H2,1H3,(H,13,19)(H,14,20)(H,17,18)/t8?,9-/m0/s1
InChIKeyKBWHKBVWPXZDDG-GKAPJAKFSA-N
XLogP-0.39
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid
CID 79095247
3-hydroxy-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]propanoic acid
CID 79095249
(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 104910523
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63615372
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbohydrazide
CID 79094683

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid (CID 79096302) is (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid is CSCC[C@H](NC(=O)N1CCN2C(=O)NCC2C1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
The InChIKey is KBWHKBVWPXZDDG-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-21-5-2-9(10(17)18)14-12(20)15-3-4-16-8(7-15)6-13-11(16)19/h8-9H,2-7H2,1H3,(H,13,19)(H,14,20)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid has a molecular weight of 316.38 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79096302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).