3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid

C18H30N4O5 — CID 175919680

IUPAC3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(=O)NCCC(=O)O)n1cc(CCN(C)C)n(C)c(=O)c1=O
InChIInChI=1S/C18H30N4O5/c1-12(2)10-14(16(25)19-8-6-15(23)24)22-11-13(7-9-20(3)4)21(5)17(26)18(22)27/h11-12,14H,6-10H2,1-5H3,(H,19,25)(H,23,24)/t14-/m0/s1
InChIKeyLFHREKVUVTXWAD-AWEZNQCLSA-N
MW382.46 g/mol
LogP-0.17
Rot. Bonds10

About 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid

3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 175919680) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID175919680
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(=O)NCCC(=O)O)n1cc(CCN(C)C)n(C)c(=O)c1=O
InChIInChI=1S/C18H30N4O5/c1-12(2)10-14(16(25)19-8-6-15(23)24)22-11-13(7-9-20(3)4)21(5)17(26)18(22)27/h11-12,14H,6-10H2,1-5H3,(H,19,25)(H,23,24)/t14-/m0/s1
InChIKeyLFHREKVUVTXWAD-AWEZNQCLSA-N
XLogP-0.17
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 175327079
2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579828
methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 176690731
methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-methylidene-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 176690573
(3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 160701134
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 169086491
(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164973342
N-[4-[2-(dimethylamino)ethyl]phenyl]-2-imidazol-1-yl-4-methylpentanamide
CID 126824390
(3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 157446679
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781285
2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 175588053

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid (CID 175919680) is 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@@H](C(=O)NCCC(=O)O)n1cc(CCN(C)C)n(C)c(=O)c1=O.
What is the InChIKey of 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is LFHREKVUVTXWAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-12(2)10-14(16(25)19-8-6-15(23)24)22-11-13(7-9-20(3)4)21(5)17(26)18(22)27/h11-12,14H,6-10H2,1-5H3,(H,19,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 382.46 g/mol, XLogP of -0.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 175919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).