6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C20H39N5O6S — CID 18299449

About 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18299449) has the molecular formula C20H39N5O6S and a molecular weight of 477.63 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18299449
• Molecular Formula: C20H39N5O6S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.26
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H39N5O6S/c1-12(2)10-13(22)17(27)23-14(7-9-32-3)18(28)25-16(11-26)19(29)24-15(20(30)31)6-4-5-8-21/h12-16,26H,4-11,21-22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)(H,30,31)
• InChIKey: FEQFCTXPZFFBQV-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	7
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 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18299449) is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is FEQFCTXPZFFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O6S/c1-12(2)10-13(22)17(27)23-14(7-9-32-3)18(28)25-16(11-26)19(29)24-15(20(30)31)6-4-5-8-21/h12-16,26H,4-11,21-22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)(H,30,31).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 477.63 g/mol, XLogP of -1.23, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18299449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).