3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid

C15H20N4O4 — CID 70099974

IUPAC3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid
SMILESNC(N)=NC(=O)CCCC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H20N4O4/c16-15(17)19-13(21)3-1-2-12(20)18-11-7-4-10(5-8-11)6-9-14(22)23/h4-5,7-8H,1-3,6,9H2,(H,18,20)(H,22,23)(H4,16,17,19,21)
InChIKeyZDKLTFFHZPZVKZ-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.61
Rot. Bonds8

About 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid

3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid (PubChem CID 70099974) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid
PubChem CID70099974
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid
SMILESNC(N)=NC(=O)CCCC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H20N4O4/c16-15(17)19-13(21)3-1-2-12(20)18-11-7-4-10(5-8-11)6-9-14(22)23/h4-5,7-8H,1-3,6,9H2,(H,18,20)(H,22,23)(H4,16,17,19,21)
InChIKeyZDKLTFFHZPZVKZ-UHFFFAOYSA-N
XLogP0.61
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599
4-(3-phenylpropanoylamino)benzamide
CID 675903
N,3-bis(4-methylphenyl)propanamide
CID 19220434
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid (CID 70099974) is 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid is NC(N)=NC(=O)CCCC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid?
The InChIKey is ZDKLTFFHZPZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c16-15(17)19-13(21)3-1-2-12(20)18-11-7-4-10(5-8-11)6-9-14(22)23/h4-5,7-8H,1-3,6,9H2,(H,18,20)(H,22,23)(H4,16,17,19,21).
What are the key properties of 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid?
3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70099974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).