2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid

C19H33N5O10 — CID 18253114

About 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid

2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid (PubChem CID 18253114) has the molecular formula C19H33N5O10 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 18253114
• Molecular Formula: C19H33N5O10
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N5O10/c1-9(25)15(24-16(30)10(21)8-14(28)29)18(32)22-11(4-2-3-7-20)17(31)23-12(19(33)34)5-6-13(26)27/h9-12,15,25H,2-8,20-21H2,1H3,(H,22,32)(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: UDFBKEJXBPFSQS-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid (CID 18253114) is 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid is CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid?

The InChIKey is UDFBKEJXBPFSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O10/c1-9(25)15(24-16(30)10(21)8-14(28)29)18(32)22-11(4-2-3-7-20)17(31)23-12(19(33)34)5-6-13(26)27/h9-12,15,25H,2-8,20-21H2,1H3,(H,22,32)(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,33,34).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid?

2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid has a molecular weight of 491.50 g/mol, XLogP of -3.30, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).