2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C16H30N4O6S3 — CID 18741994

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18741994) has the molecular formula C16H30N4O6S3 and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18741994
• Molecular Formula: C16H30N4O6S3
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C16H30N4O6S3/c1-28-5-3-10(18-13(22)9(17)7-21)14(23)20-12(8-27)15(24)19-11(16(25)26)4-6-29-2/h9-12,21,27H,3-8,17H2,1-2H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)
• InChIKey: KDBHDDSZZIPWGX-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	7
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-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18741994) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KDBHDDSZZIPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S3/c1-28-5-3-10(18-13(22)9(17)7-21)14(23)20-12(8-27)15(24)19-11(16(25)26)4-6-29-2/h9-12,21,27H,3-8,17H2,1-2H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 470.64 g/mol, XLogP of -1.72, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18741994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).