6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid

C16H31N5O6 — CID 18744848

About 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18744848) has the molecular formula C16H31N5O6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18744848
• Molecular Formula: C16H31N5O6
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.23
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C16H31N5O6/c1-9(2)13(21-14(24)10(18)8-22)15(25)19-7-12(23)20-11(16(26)27)5-3-4-6-17/h9-11,13,22H,3-8,17-18H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
• InChIKey: CEAAMLKLMIYTOS-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid (CID 18744848) is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is CEAAMLKLMIYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6/c1-9(2)13(21-14(24)10(18)8-22)15(25)19-7-12(23)20-11(16(26)27)5-3-4-6-17/h9-11,13,22H,3-8,17-18H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 389.45 g/mol, XLogP of -2.74, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18744848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).