2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid

C13H23N3O3 — CID 79943120

IUPAC2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)N1CC2CCCN2CC1C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(12(17)18)6-14-13(19)16-8-11-4-3-5-15(11)7-10(16)2/h9-11H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyWIQCARQOUWOKLB-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.59
Rot. Bonds3

About 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid

2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid (PubChem CID 79943120) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
PubChem CID79943120
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)N1CC2CCCN2CC1C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(12(17)18)6-14-13(19)16-8-11-4-3-5-15(11)7-10(16)2/h9-11H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyWIQCARQOUWOKLB-UHFFFAOYSA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid
CID 79931499
(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 107828367
1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451775
(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
(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 107828366
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 79935748
3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 86947783
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645
3-[(2-carbamoylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670104
N-(2-aminoethyl)-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetamide
CID 79931298
(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
CID 82964397
N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide
CID 79937724

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid (CID 79943120) is 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid is CC(CNC(=O)N1CC2CCCN2CC1C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid?
The InChIKey is WIQCARQOUWOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(12(17)18)6-14-13(19)16-8-11-4-3-5-15(11)7-10(16)2/h9-11H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid?
2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79943120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).