2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

C15H27N5O7S2 — CID 22658305

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22658305) has the molecular formula C15H27N5O7S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22658305
• Molecular Formula: C15H27N5O7S2
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.14
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H27N5O7S2/c1-29-3-2-8(13(24)20-10(6-28)15(26)27)18-14(25)9(5-21)19-12(23)7(16)4-11(17)22/h7-10,21,28H,2-6,16H2,1H3,(H2,17,22)(H,18,25)(H,19,23)(H,20,24)(H,26,27)
• InChIKey: VFWYYIQALXVIEL-UHFFFAOYSA-N
• XLogP: -3.60
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 22658305) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is VFWYYIQALXVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O7S2/c1-29-3-2-8(13(24)20-10(6-28)15(26)27)18-14(25)9(5-21)19-12(23)7(16)4-11(17)22/h7-10,21,28H,2-6,16H2,1H3,(H2,17,22)(H,18,25)(H,19,23)(H,20,24)(H,26,27).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 453.54 g/mol, XLogP of -3.60, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22658305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).