3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid

C8H13N3O6 — CID 18218190

IUPAC3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)
InChIKeyVGRHZPNRCLAHQA-UHFFFAOYSA-N
MW247.21 g/mol
LogP-2.77
Rot. Bonds7

About 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid

3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid (PubChem CID 18218190) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid
PubChem CID18218190
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)
InChIKeyVGRHZPNRCLAHQA-UHFFFAOYSA-N
XLogP-2.77
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid (CID 18218190) is 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The InChIKey is VGRHZPNRCLAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17).
What are the key properties of 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid?
3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid has a molecular weight of 247.21 g/mol, XLogP of -2.77, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).