3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid

C14H18N4O4 — CID 15432278

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H18N4O4/c15-14(16)9-1-3-10(4-2-9)18-12(20)6-5-11(19)17-8-7-13(21)22/h1-4H,5-8H2,(H3,15,16)(H,17,19)(H,18,20)(H,21,22)
InChIKeyFIZIWGCNYYRIRS-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.28
Rot. Bonds8

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 15432278) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID15432278
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H18N4O4/c15-14(16)9-1-3-10(4-2-9)18-12(20)6-5-11(19)17-8-7-13(21)22/h1-4H,5-8H2,(H3,15,16)(H,17,19)(H,18,20)(H,21,22)
InChIKeyFIZIWGCNYYRIRS-UHFFFAOYSA-N
XLogP0.28
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid (CID 15432278) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is FIZIWGCNYYRIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c15-14(16)9-1-3-10(4-2-9)18-12(20)6-5-11(19)17-8-7-13(21)22/h1-4H,5-8H2,(H3,15,16)(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 15432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).