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

C15H20N4O4 — CID 15233759

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C15H20N4O4/c1-9(8-14(22)23)18-12(20)6-7-13(21)19-11-4-2-10(3-5-11)15(16)17/h2-5,9H,6-8H2,1H3,(H3,16,17)(H,18,20)(H,19,21)(H,22,23)
InChIKeyCJHDDXZTEOGYGR-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.67
Rot. Bonds8

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

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 15233759) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid
PubChem CID15233759
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C15H20N4O4/c1-9(8-14(22)23)18-12(20)6-7-13(21)19-11-4-2-10(3-5-11)15(16)17/h2-5,9H,6-8H2,1H3,(H3,16,17)(H,18,20)(H,19,21)(H,22,23)
InChIKeyCJHDDXZTEOGYGR-UHFFFAOYSA-N
XLogP0.67
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.67
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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Related Compounds

Xemilofiban
CID 60957
Xemilofiban acid
CID 9862322
3-[[2-(4-Carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
CID 9821600
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-5-trimethylsilanyl-pent-4-ynoic acid
CID 9978473
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-(3,4-difluoro-phenyl)-propionic acid
CID 10093461
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid
CID 10359266
(S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-enoic acid
CID 10359401
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-4-phenyl-butyric acid
CID 10363350
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-hex-5-enoic acid
CID 10405336
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-phenyl-propionic acid
CID 10407528
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-enoic acid
CID 10449423
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-6-methoxy-hex-4-ynoic acid
CID 44316579

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid (CID 15233759) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is CJHDDXZTEOGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9(8-14(22)23)18-12(20)6-7-13(21)19-11-4-2-10(3-5-11)15(16)17/h2-5,9H,6-8H2,1H3,(H3,16,17)(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.67, 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]butanoic acid is sourced from PubChem (CID 15233759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).