6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid

C15H27N5O7S — CID 18248251

About 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18248251) has the molecular formula C15H27N5O7S and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18248251
• Molecular Formula: C15H27N5O7S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.16
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C15H27N5O7S/c16-4-2-1-3-9(15(26)27)19-11(21)6-18-14(25)10(7-28)20-13(24)8(17)5-12(22)23/h8-10,28H,1-7,16-17H2,(H,18,25)(H,19,21)(H,20,24)(H,22,23)(H,26,27)
• InChIKey: GGMKCGGVJLYSFM-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid (CID 18248251) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)O.

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

The InChIKey is GGMKCGGVJLYSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O7S/c16-4-2-1-3-9(15(26)27)19-11(21)6-18-14(25)10(7-28)20-13(24)8(17)5-12(22)23/h8-10,28H,1-7,16-17H2,(H,18,25)(H,19,21)(H,20,24)(H,22,23)(H,26,27).

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 421.48 g/mol, XLogP of -2.98, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18248251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).