3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid

C19H21N5O4S — CID 22608570

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid (PubChem CID 22608570) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
• PubChem CID: 22608570
• Molecular Formula: C19H21N5O4S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.13
• IUPAC Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2S)c1
• InChI: InChI=1S/C19H21N5O4S/c20-19(21)23-12-5-3-4-11(8-12)18(28)22-10-16(25)24-14(9-17(26)27)13-6-1-2-7-15(13)29/h1-8,14,29H,9-10H2,(H,22,28)(H,24,25)(H,26,27)(H4,20,21,23)
• InChIKey: QECBPLSPAHITGJ-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 159.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid?

The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid (CID 22608570) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid.

What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid?

The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2S)c1.

What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid?

The InChIKey is QECBPLSPAHITGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c20-19(21)23-12-5-3-4-11(8-12)18(28)22-10-16(25)24-14(9-17(26)27)13-6-1-2-7-15(13)29/h1-8,14,29H,9-10H2,(H,22,28)(H,24,25)(H,26,27)(H4,20,21,23).

What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid?

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid has a molecular weight of 415.48 g/mol, XLogP of 0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 22608570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).