4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

C16H28N4O7S3 — CID 18311943

About 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 18311943) has the molecular formula C16H28N4O7S3 and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18311943
• Molecular Formula: C16H28N4O7S3
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.11
• IUPAC Name: 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H28N4O7S3/c1-30-5-4-8(17)13(23)19-10(6-28)15(25)18-9(2-3-12(21)22)14(24)20-11(7-29)16(26)27/h8-11,28-29H,2-7,17H2,1H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)
• InChIKey: MOCNYDZXINOWSN-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 187.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	-1.67
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 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 18311943) is 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The InChIKey is MOCNYDZXINOWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7S3/c1-30-5-4-8(17)13(23)19-10(6-28)15(25)18-9(2-3-12(21)22)14(24)20-11(7-29)16(26)27/h8-11,28-29H,2-7,17H2,1H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27).

What are the key properties of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 484.62 g/mol, XLogP of -1.67, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18311943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).