2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C15H29N5O7 — CID 18491270

About 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18491270) has the molecular formula C15H29N5O7 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18491270
• Molecular Formula: C15H29N5O7
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.21
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(NC(=O)CN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C15H29N5O7/c1-8(22)12(20-11(23)6-17)14(25)18-9(4-2-3-5-16)13(24)19-10(7-21)15(26)27/h8-10,12,21-22H,2-7,16-17H2,1H3,(H,18,25)(H,19,24)(H,20,23)(H,26,27)
• InChIKey: WYGSTEIWFQLYQC-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 18491270) is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(NC(=O)CN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O.

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

The InChIKey is WYGSTEIWFQLYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O7/c1-8(22)12(20-11(23)6-17)14(25)18-9(4-2-3-5-16)13(24)19-10(7-21)15(26)27/h8-10,12,21-22H,2-7,16-17H2,1H3,(H,18,25)(H,19,24)(H,20,23)(H,26,27).

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

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 391.43 g/mol, XLogP of -4.01, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18491270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).