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

C13H21N3O4S — CID 104910523

IUPAC(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-21-7-4-10(12(18)19)14-13(20)15-5-6-16-9(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)/t9?,10-/m1/s1
InChIKeyNAXVZNOBRNXOQC-QVDQXJPCSA-N
MW315.40 g/mol
LogP0.21
Rot. Bonds5

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

(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (PubChem CID 104910523) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
PubChem CID104910523
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-21-7-4-10(12(18)19)14-13(20)15-5-6-16-9(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)/t9?,10-/m1/s1
InChIKeyNAXVZNOBRNXOQC-QVDQXJPCSA-N
XLogP0.21
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
CID 79096302
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 82863781
(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
(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
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63615372
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891217

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (CID 104910523) is (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is CSCC[C@@H](NC(=O)N1CCN2C(=O)CCC2C1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The InChIKey is NAXVZNOBRNXOQC-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-21-7-4-10(12(18)19)14-13(20)15-5-6-16-9(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)/t9?,10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid has a molecular weight of 315.40 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104910523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).