(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid

C14H25N3O4 — CID 107828366

IUPAC(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCC1CN2CCCCC2CN1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10-8-16-6-3-2-4-11(16)9-17(10)14(21)15-12(5-7-18)13(19)20/h10-12,18H,2-9H2,1H3,(H,15,21)(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyPRRKQNFHZJTHHH-MCIGGMRASA-N
MW299.37 g/mol
LogP0.09
Rot. Bonds4

About (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (PubChem CID 107828366) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
PubChem CID107828366
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCC1CN2CCCCC2CN1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10-8-16-6-3-2-4-11(16)9-17(10)14(21)15-12(5-7-18)13(19)20/h10-12,18H,2-9H2,1H3,(H,15,21)(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyPRRKQNFHZJTHHH-MCIGGMRASA-N
XLogP0.09
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of (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) is (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is CC1CN2CCCCC2CN1C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The InChIKey is PRRKQNFHZJTHHH-MCIGGMRASA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10-8-16-6-3-2-4-11(16)9-17(10)14(21)15-12(5-7-18)13(19)20/h10-12,18H,2-9H2,1H3,(H,15,21)(H,19,20)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107828366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).