2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C16H29N5O7S — CID 22659753

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22659753) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22659753
• Molecular Formula: C16H29N5O7S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H29N5O7S/c1-6(2)11(20-13(24)8(17)4-10(18)23)15(26)19-9(5-29)14(25)21-12(7(3)22)16(27)28/h6-9,11-12,22,29H,4-5,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
• InChIKey: WDLXAEWWHWEFDI-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	-3.31
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-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 22659753) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

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

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is WDLXAEWWHWEFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-6(2)11(20-13(24)8(17)4-10(18)23)15(26)19-9(5-29)14(25)21-12(7(3)22)16(27)28/h6-9,11-12,22,29H,4-5,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 435.50 g/mol, XLogP of -3.31, 12 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-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22659753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).