2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid

C12H16N6O6 — CID 175866216

IUPAC2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1nc(N)c(C(=O)NC(C)C(=O)O)nc1N)C(=O)O
InChIInChI=1S/C12H16N6O6/c1-3(11(21)22)15-9(19)5-7(13)18-6(8(14)17-5)10(20)16-4(2)12(23)24/h3-4H,1-2H3,(H2,14,17)(H2,13,18)(H,15,19)(H,16,20)(H,21,22)(H,23,24)
InChIKeySBWXTSBZXYNCOJ-UHFFFAOYSA-N
MW340.30 g/mol
LogP-1.95
Rot. Bonds6

About 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid

2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 175866216) has the molecular formula C12H16N6O6 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID175866216
Molecular FormulaC12H16N6O6
Molecular Weight340.30 g/mol
Exact Mass340.11
IUPAC Name2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1nc(N)c(C(=O)NC(C)C(=O)O)nc1N)C(=O)O
InChIInChI=1S/C12H16N6O6/c1-3(11(21)22)15-9(19)5-7(13)18-6(8(14)17-5)10(20)16-4(2)12(23)24/h3-4H,1-2H3,(H2,14,17)(H2,13,18)(H,15,19)(H,16,20)(H,21,22)(H,23,24)
InChIKeySBWXTSBZXYNCOJ-UHFFFAOYSA-N
XLogP-1.95
TPSA210.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid (CID 175866216) is 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid is CC(NC(=O)c1nc(N)c(C(=O)NC(C)C(=O)O)nc1N)C(=O)O.
What is the InChIKey of 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is SBWXTSBZXYNCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O6/c1-3(11(21)22)15-9(19)5-7(13)18-6(8(14)17-5)10(20)16-4(2)12(23)24/h3-4H,1-2H3,(H2,14,17)(H2,13,18)(H,15,19)(H,16,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?
2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 340.30 g/mol, XLogP of -1.95, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 175866216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).