2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

C18H33N5O7S — CID 22705152

About 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22705152) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22705152
• Molecular Formula: C18H33N5O7S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.21
• IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)O
• InChI: InChI=1S/C18H33N5O7S/c1-8(2)6-10(19)15(26)21-11(4-5-13(20)25)16(27)23-14(9(3)24)17(28)22-12(7-31)18(29)30/h8-12,14,24,31H,4-7,19H2,1-3H3,(H2,20,25)(H,21,26)(H,22,28)(H,23,27)(H,29,30)
• InChIKey: KFNMDKKVONJXKF-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (CID 22705152) is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is KFNMDKKVONJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-8(2)6-10(19)15(26)21-11(4-5-13(20)25)16(27)23-14(9(3)24)17(28)22-12(7-31)18(29)30/h8-12,14,24,31H,4-7,19H2,1-3H3,(H2,20,25)(H,21,26)(H,22,28)(H,23,27)(H,29,30).

What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 463.56 g/mol, XLogP of -2.53, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22705152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).