2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C16H31N5O7 — CID 18748128

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18748128) has the molecular formula C16H31N5O7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18748128
• Molecular Formula: C16H31N5O7
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.22
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H31N5O7/c1-8(22)12(18)15(26)19-7-11(24)20-10(5-3-4-6-17)14(25)21-13(9(2)23)16(27)28/h8-10,12-13,22-23H,3-7,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)
• InChIKey: QGPFLBGTCQMXPK-UHFFFAOYSA-N
• XLogP: -3.63
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	-3.63
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-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 18748128) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is QGPFLBGTCQMXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O7/c1-8(22)12(18)15(26)19-7-11(24)20-10(5-3-4-6-17)14(25)21-13(9(2)23)16(27)28/h8-10,12-13,22-23H,3-7,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 405.45 g/mol, XLogP of -3.63, 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-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18748128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).