(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid

C13H23N3O3S — CID 104910450

IUPAC(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C13H23N3O3S/c1-20-8-4-11(12(17)18)14-13(19)16-7-6-15-5-2-3-10(15)9-16/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyLHCRUARQFDOKEI-RRKGBCIJSA-N
MW301.41 g/mol
LogP0.68
Rot. Bonds5

About (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104910450) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID104910450
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C13H23N3O3S/c1-20-8-4-11(12(17)18)14-13(19)16-7-6-15-5-2-3-10(15)9-16/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyLHCRUARQFDOKEI-RRKGBCIJSA-N
XLogP0.68
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
CID 79943683
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2S)-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonylamino)-4-hydroxybutanoic acid
CID 107828364
(2S)-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 79931671
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
CID 63154911
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(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-[(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-piperidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566950
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid (CID 104910450) is (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N1CCN2CCCC2C1)C(=O)O.
What is the InChIKey of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is LHCRUARQFDOKEI-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-20-8-4-11(12(17)18)14-13(19)16-7-6-15-5-2-3-10(15)9-16/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 301.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).