bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid

C22H42N8O10S — CID 175319779

About bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid

bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid (PubChem CID 175319779) has the molecular formula C22H42N8O10S and a molecular weight of 610.69 g/mol. Its IUPAC name is bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
• PubChem CID: 175319779
• Molecular Formula: C22H42N8O10S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.27
• IUPAC Name: bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
• SMILES: NC(CS)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O
• InChI: InChI=1S/C9H11NO2.C6H14N4O2.C3H7NO2S.2C2H5NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;4-2(1-7)3(5)6;2*3-1-2(4)5/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,7H,1,4H2,(H,5,6);2*1,3H2,(H,4,5)
• InChIKey: ODBZTPMCXJAEEO-UHFFFAOYSA-N
• XLogP: -3.52
• TPSA: 381.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid?

The IUPAC name of bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid (CID 175319779) is bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid.

What is the SMILES notation for bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid?

The canonical SMILES for bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid is NC(CS)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O.

What is the InChIKey of bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid?

The InChIKey is ODBZTPMCXJAEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H14N4O2.C3H7NO2S.2C2H5NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;4-2(1-7)3(5)6;2*3-1-2(4)5/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,7H,1,4H2,(H,5,6);2*1,3H2,(H,4,5).

What are the key properties of bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid?

bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid has a molecular weight of 610.69 g/mol, XLogP of -3.52, 12 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 175319779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).