2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C17H31N5O7S — CID 22658663

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22658663) has the molecular formula C17H31N5O7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22658663
• Molecular Formula: C17H31N5O7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H31N5O7S/c1-7(2)4-10(15(26)21-11(6-30)17(28)29)20-16(27)13(8(3)23)22-14(25)9(18)5-12(19)24/h7-11,13,23,30H,4-6,18H2,1-3H3,(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29)
• InChIKey: KZLKVQYHGACAKK-UHFFFAOYSA-N
• XLogP: -2.92
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-2.92
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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 22658663) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is KZLKVQYHGACAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7S/c1-7(2)4-10(15(26)21-11(6-30)17(28)29)20-16(27)13(8(3)23)22-14(25)9(18)5-12(19)24/h7-11,13,23,30H,4-6,18H2,1-3H3,(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 449.53 g/mol, XLogP of -2.92, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22658663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).