2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C16H30N4O5S2 — CID 18262079

About 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 18262079) has the molecular formula C16H30N4O5S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18262079
• Molecular Formula: C16H30N4O5S2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.17
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)O
• InChI: InChI=1S/C16H30N4O5S2/c1-8(2)12(20-14(22)10(17)7-26)15(23)18-9(3)13(21)19-11(16(24)25)5-6-27-4/h8-12,26H,5-7,17H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
• InChIKey: MCKKRQSZMORBFD-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 18262079) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is MCKKRQSZMORBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5S2/c1-8(2)12(20-14(22)10(17)7-26)15(23)18-9(3)13(21)19-11(16(24)25)5-6-27-4/h8-12,26H,5-7,17H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 422.57 g/mol, XLogP of -0.79, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18262079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).