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

C19H35N7O9 — CID 18747129

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

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18747129) has the molecular formula C19H35N7O9 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18747129
• Molecular Formula: C19H35N7O9
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.25
• IUPAC Name: 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C19H35N7O9/c1-8(27)13(20)17(33)25-11(5-6-12(29)30)15(31)24-10(4-3-7-23-19(21)22)16(32)26-14(9(2)28)18(34)35/h8-11,13-14,27-28H,3-7,20H2,1-2H3,(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35)(H4,21,22,23)
• InChIKey: TYTOODFQXAJWQS-UHFFFAOYSA-N
• XLogP: -4.47
• TPSA: 292.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18747129) is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is TYTOODFQXAJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O9/c1-8(27)13(20)17(33)25-11(5-6-12(29)30)15(31)24-10(4-3-7-23-19(21)22)16(32)26-14(9(2)28)18(34)35/h8-11,13-14,27-28H,3-7,20H2,1-2H3,(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35)(H4,21,22,23).

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

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 505.53 g/mol, XLogP of -4.47, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).