(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

C22H27Cl2N5O6 — CID 52912197

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid (PubChem CID 52912197) has the molecular formula C22H27Cl2N5O6 and a molecular weight of 528.39 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
• PubChem CID: 52912197
• Molecular Formula: C22H27Cl2N5O6
• Molecular Weight: 528.39 g/mol
• Exact Mass: 527.13
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4.C6H14N4O2/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21;7-4(5(11)12)2-1-3-10-6(8)9/h1-7,19H,8-9H2,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
• InChIKey: VTRMOHURYZAUFP-VWMHFEHESA-N
• XLogP: 2.36
• TPSA: 203.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid (CID 52912197) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid is NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid?

The InChIKey is VTRMOHURYZAUFP-VWMHFEHESA-N. The full InChI is InChI=1S/C16H13Cl2NO4.C6H14N4O2/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21;7-4(5(11)12)2-1-3-10-6(8)9/h1-7,19H,8-9H2,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid has a molecular weight of 528.39 g/mol, XLogP of 2.36, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid is sourced from PubChem (CID 52912197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).