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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Related Compounds

5-[(1-cyclopropyl-2-phenylethyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685714
3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 71074172
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 12945691
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
5-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685825
2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid
CID 71073546
2-[5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-2-fluorophenyl]benzoic acid
CID 71073713
5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684810
2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
CID 123353160
5-amino-N-(1-phenylpropan-2-yl)pyridine-2-carboxamide
CID 81317136
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62958073
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326

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).