2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C19H37N5O5S — CID 18237330

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18237330) has the molecular formula C19H37N5O5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18237330
• Molecular Formula: C19H37N5O5S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.25
• IUPAC Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(C)N)C(C)C)C(=O)O
• InChI: InChI=1S/C19H37N5O5S/c1-11(2)15(18(27)23-14(19(28)29)8-10-30-4)24-17(26)13(7-5-6-9-20)22-16(25)12(3)21/h11-15H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
• InChIKey: LHYRYWSYVKNBLX-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
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 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18237330) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(C)N)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is LHYRYWSYVKNBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5S/c1-11(2)15(18(27)23-14(19(28)29)8-10-30-4)24-17(26)13(7-5-6-9-20)22-16(25)12(3)21/h11-15H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29).

What are the key properties of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 447.60 g/mol, XLogP of -0.59, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18237330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).