2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid

C14H13N3O4 — CID 175145769

IUPAC2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=CN(c1cnccn1)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H13N3O4/c18-9-17(13-8-15-5-6-16-13)12(14(20)21)7-10-1-3-11(19)4-2-10/h1-6,8-9,12,19H,7H2,(H,20,21)
InChIKeyKSDNEAGWYRTIFN-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.84
Rot. Bonds6

About 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175145769) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID175145769
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=CN(c1cnccn1)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H13N3O4/c18-9-17(13-8-15-5-6-16-13)12(14(20)21)7-10-1-3-11(19)4-2-10/h1-6,8-9,12,19H,7H2,(H,20,21)
InChIKeyKSDNEAGWYRTIFN-UHFFFAOYSA-N
XLogP0.84
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid
CID 66713120
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 67543516
(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126507055
(2S)-2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175272081
(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid
CID 118597344
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175145769) is 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid is O=CN(c1cnccn1)C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KSDNEAGWYRTIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-9-17(13-8-15-5-6-16-13)12(14(20)21)7-10-1-3-11(19)4-2-10/h1-6,8-9,12,19H,7H2,(H,20,21).
What are the key properties of 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175145769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).