2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid

C18H21N3O4 — CID 156750867

IUPAC2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1c(/C=C/CCO)cnc(NCCc2ccccc2)c1=O
InChIInChI=1S/C18H21N3O4/c22-11-5-4-8-15-12-20-17(18(25)21(15)13-16(23)24)19-10-9-14-6-2-1-3-7-14/h1-4,6-8,12,22H,5,9-11,13H2,(H,19,20)(H,23,24)/b8-4+
InChIKeyPDSJSZZPXANLNC-XBXARRHUSA-N
MW343.38 g/mol
LogP1.38
Rot. Bonds9

About 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid

2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid (PubChem CID 156750867) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
PubChem CID156750867
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1c(/C=C/CCO)cnc(NCCc2ccccc2)c1=O
InChIInChI=1S/C18H21N3O4/c22-11-5-4-8-15-12-20-17(18(25)21(15)13-16(23)24)19-10-9-14-6-2-1-3-7-14/h1-4,6-8,12,22H,5,9-11,13H2,(H,19,20)(H,23,24)/b8-4+
InChIKeyPDSJSZZPXANLNC-XBXARRHUSA-N
XLogP1.38
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 157270560
2-[6-chloro-3-[2-(4-chlorophenyl)ethylamino]-2-oxopyrazin-1-yl]acetic acid
CID 11493883
2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 11003513
2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetic acid
CID 18621230
1-ethyl-6-(4-methoxyphenyl)-3-(2-phenylethylamino)pyrazin-2-one
CID 142097212
2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine
CID 159814750
N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride
CID 162320818
2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 20608775
2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 159752401
N-(2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
CID 163555797
N-[[2-[2-(3,4-dimethylidenepyrrolidin-1-yl)-2-oxoethoxy]phenyl]methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
CID 86291054
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid (CID 156750867) is 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid is O=C(O)Cn1c(/C=C/CCO)cnc(NCCc2ccccc2)c1=O.
What is the InChIKey of 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The InChIKey is PDSJSZZPXANLNC-XBXARRHUSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-11-5-4-8-15-12-20-17(18(25)21(15)13-16(23)24)19-10-9-14-6-2-1-3-7-14/h1-4,6-8,12,22H,5,9-11,13H2,(H,19,20)(H,23,24)/b8-4+.
What are the key properties of 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-4-hydroxybut-1-enyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid is sourced from PubChem (CID 156750867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).