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

C20H37N7O8 — CID 18247121

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247121) has the molecular formula C20H37N7O8 and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247121
• Molecular Formula: C20H37N7O8
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.27
• IUPAC Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C20H37N7O8/c1-9(2)7-13(18(33)27-15(10(3)28)19(34)35)26-17(32)12(5-4-6-24-20(22)23)25-16(31)11(21)8-14(29)30/h9-13,15,28H,4-8,21H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)(H4,22,23,24)
• InChIKey: VTUPYDBVLUAJPZ-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-3.19
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-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18247121) is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is VTUPYDBVLUAJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O8/c1-9(2)7-13(18(33)27-15(10(3)28)19(34)35)26-17(32)12(5-4-6-24-20(22)23)25-16(31)11(21)8-14(29)30/h9-13,15,28H,4-8,21H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)(H4,22,23,24).

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 503.56 g/mol, XLogP of -3.19, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).