3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid

C19H19Cl2N5O5 — CID 19357317

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid (PubChem CID 19357317) has the molecular formula C19H19Cl2N5O5 and a molecular weight of 468.30 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
• PubChem CID: 19357317
• Molecular Formula: C19H19Cl2N5O5
• Molecular Weight: 468.30 g/mol
• Exact Mass: 467.08
• IUPAC Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(O)c(Cl)c2)c1
• InChI: InChI=1S/C19H19Cl2N5O5/c20-12-5-10(6-13(21)17(12)30)14(7-16(28)29)26-15(27)8-24-18(31)9-2-1-3-11(4-9)25-19(22)23/h1-6,14,30H,7-8H2,(H,24,31)(H,26,27)(H,28,29)(H4,22,23,25)
• InChIKey: NQMAJXYVUBJMGV-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 180.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.30
LogP ≤ 5	1.67
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid?

The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid (CID 19357317) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(O)c(Cl)c2)c1.

What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid?

The InChIKey is NQMAJXYVUBJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O5/c20-12-5-10(6-13(21)17(12)30)14(7-16(28)29)26-15(27)8-24-18(31)9-2-1-3-11(4-9)25-19(22)23/h1-6,14,30H,7-8H2,(H,24,31)(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-dichloro-4-hydroxyphenyl)propanoic acid?

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid has a molecular weight of 468.30 g/mol, XLogP of 1.67, 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-(3,5-dichloro-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).