5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid

C16H15N3O6 — CID 71074543

IUPAC5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)cn1
InChIInChI=1S/C16H15N3O6/c20-13(16(24)25)10(6-9-4-2-1-3-5-9)19-14(21)11-7-18-12(8-17-11)15(22)23/h1-5,7-8,10,13,20H,6H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyQENWNZXGROYDIU-UHFFFAOYSA-N
MW345.31 g/mol
LogP-0.04
Rot. Bonds7

About 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid

5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 71074543) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID71074543
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)cn1
InChIInChI=1S/C16H15N3O6/c20-13(16(24)25)10(6-9-4-2-1-3-5-9)19-14(21)11-7-18-12(8-17-11)15(22)23/h1-5,7-8,10,13,20H,6H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyQENWNZXGROYDIU-UHFFFAOYSA-N
XLogP-0.04
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid (CID 71074543) is 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)cn1.
What is the InChIKey of 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is QENWNZXGROYDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c20-13(16(24)25)10(6-9-4-2-1-3-5-9)19-14(21)11-7-18-12(8-17-11)15(22)23/h1-5,7-8,10,13,20H,6H2,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of -0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 71074543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).