3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C17H31N7O8 — CID 18233810

About 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18233810) has the molecular formula C17H31N7O8 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18233810
• Molecular Formula: C17H31N7O8
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C17H31N7O8/c1-7(18)13(28)23-10(6-11(26)27)15(30)22-9(4-3-5-21-17(19)20)14(29)24-12(8(2)25)16(31)32/h7-10,12,25H,3-6,18H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32)(H4,19,20,21)
• InChIKey: VLBRISLJOAWHTL-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	-4.22
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 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18233810) is 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VLBRISLJOAWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O8/c1-7(18)13(28)23-10(6-11(26)27)15(30)22-9(4-3-5-21-17(19)20)14(29)24-12(8(2)25)16(31)32/h7-10,12,25H,3-6,18H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32)(H4,19,20,21).

What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 461.48 g/mol, XLogP of -4.22, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18233810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).