2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid

C18H35N5O6S — CID 18750107

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18750107) has the molecular formula C18H35N5O6S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 18750107
• Molecular Formula: C18H35N5O6S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C18H35N5O6S/c1-10(18(28)29)21-15(25)12(6-4-5-8-19)22-16(26)13(7-9-30-3)23-17(27)14(20)11(2)24/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
• InChIKey: MVEXEOSHLWVWKF-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	-1.86
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 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid (CID 18750107) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is MVEXEOSHLWVWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6S/c1-10(18(28)29)21-15(25)12(6-4-5-8-19)22-16(26)13(7-9-30-3)23-17(27)14(20)11(2)24/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 449.57 g/mol, XLogP of -1.86, 15 rotatable bonds, 7 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]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18750107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).