2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

C19H35N7O8 — CID 19941678

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 19941678) has the molecular formula C19H35N7O8 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 19941678
• Molecular Formula: C19H35N7O8
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.25
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H35N7O8/c1-8(2)14(26-16(31)13(20)9(3)27)17(32)24-10(5-4-6-23-19(21)22)15(30)25-11(18(33)34)7-12(28)29/h8-11,13-14,27H,4-7,20H2,1-3H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,21,22,23)
• InChIKey: JLBMIOVWSVPAIK-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• 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 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 19941678) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is JLBMIOVWSVPAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O8/c1-8(2)14(26-16(31)13(20)9(3)27)17(32)24-10(5-4-6-23-19(21)22)15(30)25-11(18(33)34)7-12(28)29/h8-11,13-14,27H,4-7,20H2,1-3H3,(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 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 489.53 g/mol, XLogP of -3.58, 15 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]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 19941678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).