3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

C19H35N7O8 — CID 18501077

About 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (PubChem CID 18501077) has the molecular formula C19H35N7O8 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18501077
• Molecular Formula: C19H35N7O8
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.25
• IUPAC Name: 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H35N7O8/c1-3-9(2)14(20)17(32)24-10(5-4-6-23-19(21)22)15(30)25-11(7-13(28)29)16(31)26-12(8-27)18(33)34/h9-12,14,27H,3-8,20H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,21,22,23)
• InChIKey: FPRUOAVTYPJPJZ-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	-3.58
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-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (CID 18501077) is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The InChIKey is FPRUOAVTYPJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O8/c1-3-9(2)14(20)17(32)24-10(5-4-6-23-19(21)22)15(30)25-11(7-13(28)29)16(31)26-12(8-27)18(33)34/h9-12,14,27H,3-8,20H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,21,22,23).

What are the key properties of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 489.53 g/mol, XLogP of -3.58, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18501077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).