2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C16H27N5O8S — CID 22653374

About 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 22653374) has the molecular formula C16H27N5O8S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22653374
• Molecular Formula: C16H27N5O8S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.16
• IUPAC Name: 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H27N5O8S/c1-6(2)12(16(28)29)21-15(27)9(5-30)20-14(26)8(4-11(23)24)19-13(25)7(17)3-10(18)22/h6-9,12,30H,3-5,17H2,1-2H3,(H2,18,22)(H,19,25)(H,20,26)(H,21,27)(H,23,24)(H,28,29)
• InChIKey: IXXXSAHALASJJS-UHFFFAOYSA-N
• XLogP: -3.21
• TPSA: 231.01 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	449.49
LogP ≤ 5	-3.21
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-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 22653374) is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is IXXXSAHALASJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O8S/c1-6(2)12(16(28)29)21-15(27)9(5-30)20-14(26)8(4-11(23)24)19-13(25)7(17)3-10(18)22/h6-9,12,30H,3-5,17H2,1-2H3,(H2,18,22)(H,19,25)(H,20,26)(H,21,27)(H,23,24)(H,28,29).

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

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 449.49 g/mol, XLogP of -3.21, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22653374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).