(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid

C20H22BrN5O6 — CID 57040700

About (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid

(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid (PubChem CID 57040700) has the molecular formula C20H22BrN5O6 and a molecular weight of 508.33 g/mol. Its IUPAC name is (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
• PubChem CID: 57040700
• Molecular Formula: C20H22BrN5O6
• Molecular Weight: 508.33 g/mol
• Exact Mass: 507.08
• IUPAC Name: (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
• SMILES: NC(N)=NCCOc1ccc(C(=O)NC[C@H](NC(=O)c2ccccc2Br)C(=O)O)c(O)c1
• InChI: InChI=1S/C20H22BrN5O6/c21-14-4-2-1-3-12(14)18(29)26-15(19(30)31)10-25-17(28)13-6-5-11(9-16(13)27)32-8-7-24-20(22)23/h1-6,9,15,27H,7-8,10H2,(H,25,28)(H,26,29)(H,30,31)(H4,22,23,24)/t15-/m0/s1
• InChIKey: HAQYXXOUKOSXMS-HNNXBMFYSA-N
• XLogP: 0.42
• TPSA: 189.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid (CID 57040700) is (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid is NC(N)=NCCOc1ccc(C(=O)NC[C@H](NC(=O)c2ccccc2Br)C(=O)O)c(O)c1.

What is the InChIKey of (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

The InChIKey is HAQYXXOUKOSXMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22BrN5O6/c21-14-4-2-1-3-12(14)18(29)26-15(19(30)31)10-25-17(28)13-6-5-11(9-16(13)27)32-8-7-24-20(22)23/h1-6,9,15,27H,7-8,10H2,(H,25,28)(H,26,29)(H,30,31)(H4,22,23,24)/t15-/m0/s1.

What are the key properties of (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid has a molecular weight of 508.33 g/mol, XLogP of 0.42, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 57040700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).