4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

C8H14N4O5 — CID 18218176

IUPAC4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)
InChIKeyRJUHZPRQRQLCFL-UHFFFAOYSA-N
MW246.22 g/mol
LogP-3.37
Rot. Bonds7

About 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (PubChem CID 18218176) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
PubChem CID18218176
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)
InChIKeyRJUHZPRQRQLCFL-UHFFFAOYSA-N
XLogP-3.37
TPSA178.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-3.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (CID 18218176) is 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
The InChIKey is RJUHZPRQRQLCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17).
What are the key properties of 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid has a molecular weight of 246.22 g/mol, XLogP of -3.37, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).