2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C18H31N5O10 — CID 22697287

About 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 22697287) has the molecular formula C18H31N5O10 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• PubChem CID: 22697287
• Molecular Formula: C18H31N5O10
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N5O10/c19-6-2-1-3-10(21-15(29)9(20)4-5-13(25)26)16(30)23-12(8-24)17(31)22-11(18(32)33)7-14(27)28/h9-12,24H,1-8,19-20H2,(H,21,29)(H,22,31)(H,23,30)(H,25,26)(H,27,28)(H,32,33)
• InChIKey: XSPNCSQYRZSXMW-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	-3.69
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-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 22697287) is 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The InChIKey is XSPNCSQYRZSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O10/c19-6-2-1-3-10(21-15(29)9(20)4-5-13(25)26)16(30)23-12(8-24)17(31)22-11(18(32)33)7-14(27)28/h9-12,24H,1-8,19-20H2,(H,21,29)(H,22,31)(H,23,30)(H,25,26)(H,27,28)(H,32,33).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 477.47 g/mol, XLogP of -3.69, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).