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

C15H27N3O3 — CID 79931499

IUPAC(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CC2CCCN2CC1C)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-10(2)7-13(14(19)20)16-15(21)18-9-12-5-4-6-17(12)8-11(18)3/h10-13H,4-9H2,1-3H3,(H,16,21)(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyLFXAVSPAWBRENG-BPCQOVAHSA-N
MW297.40 g/mol
LogP1.36
Rot. Bonds4

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

(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid (PubChem CID 79931499) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid
PubChem CID79931499
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CC2CCCN2CC1C)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-10(2)7-13(14(19)20)16-15(21)18-9-12-5-4-6-17(12)8-11(18)3/h10-13H,4-9H2,1-3H3,(H,16,21)(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyLFXAVSPAWBRENG-BPCQOVAHSA-N
XLogP1.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(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
(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
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
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
CID 79943683
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 79935748
(2S)-4-methyl-2-[(2-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 61187523
(2R)-4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 78944969
(2R)-4-methyl-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 79014111
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61209577
2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61438947
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (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) is (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)N1CC2CCCN2CC1C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid?
The InChIKey is LFXAVSPAWBRENG-BPCQOVAHSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-10(2)7-13(14(19)20)16-15(21)18-9-12-5-4-6-17(12)8-11(18)3/h10-13H,4-9H2,1-3H3,(H,16,21)(H,19,20)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 79931499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).