2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

C13H26N6O6 — CID 18224206

About 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18224206) has the molecular formula C13H26N6O6 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18224206
• Molecular Formula: C13H26N6O6
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.19
• IUPAC Name: 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C13H26N6O6/c1-6(21)9(14)11(23)18-7(3-2-4-17-13(15)16)10(22)19-8(5-20)12(24)25/h6-9,20-21H,2-5,14H2,1H3,(H,18,23)(H,19,22)(H,24,25)(H4,15,16,17)
• InChIKey: CEXFELBFVHLYDZ-UHFFFAOYSA-N
• XLogP: -4.21
• TPSA: 226.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	8
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 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (CID 18224206) is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is CEXFELBFVHLYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6O6/c1-6(21)9(14)11(23)18-7(3-2-4-17-13(15)16)10(22)19-8(5-20)12(24)25/h6-9,20-21H,2-5,14H2,1H3,(H,18,23)(H,19,22)(H,24,25)(H4,15,16,17).

What are the key properties of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 362.39 g/mol, XLogP of -4.21, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18224206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).