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

C16H31N7O7 — CID 18745132

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18745132) has the molecular formula C16H31N7O7 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18745132
• Molecular Formula: C16H31N7O7
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.23
• IUPAC Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(NC(=O)C(N)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H31N7O7/c1-7(21-14(28)11(17)8(2)25)12(26)22-9(4-3-5-20-16(18)19)13(27)23-10(6-24)15(29)30/h7-11,24-25H,3-6,17H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)(H4,18,19,20)
• InChIKey: AOVABRKXRBULDE-UHFFFAOYSA-N
• XLogP: -4.70
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (CID 18745132) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is AOVABRKXRBULDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O7/c1-7(21-14(28)11(17)8(2)25)12(26)22-9(4-3-5-20-16(18)19)13(27)23-10(6-24)15(29)30/h7-11,24-25H,3-6,17H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)(H4,18,19,20).

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 433.47 g/mol, XLogP of -4.70, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18745132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).