3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid

C21H25N5O4 — CID 22608291

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C21H25N5O4/c1-12-6-13(2)8-15(7-12)17(10-19(28)29)26-18(27)11-24-20(30)14-4-3-5-16(9-14)25-21(22)23/h3-9,17H,10-11H2,1-2H3,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)
InChIKeyILKRHUYCJMCBRQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.27
Rot. Bonds8

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid (PubChem CID 22608291) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid
PubChem CID22608291
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C21H25N5O4/c1-12-6-13(2)8-15(7-12)17(10-19(28)29)26-18(27)11-24-20(30)14-4-3-5-16(9-14)25-21(22)23/h3-9,17H,10-11H2,1-2H3,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)
InChIKeyILKRHUYCJMCBRQ-UHFFFAOYSA-N
XLogP1.27
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.27
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'}

Analyze 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid (CID 22608291) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid is Cc1cc(C)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)c1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid?
The InChIKey is ILKRHUYCJMCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12-6-13(2)8-15(7-12)17(10-19(28)29)26-18(27)11-24-20(30)14-4-3-5-16(9-14)25-21(22)23/h3-9,17H,10-11H2,1-2H3,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid has a molecular weight of 411.46 g/mol, XLogP of 1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 22608291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).