2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C15H27N5O6S2 — CID 18310284

About 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18310284) has the molecular formula C15H27N5O6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18310284
• Molecular Formula: C15H27N5O6S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.14
• IUPAC Name: 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H27N5O6S2/c1-7(18-13(23)8(16)3-4-28-2)12(22)19-9(5-11(17)21)14(24)20-10(6-27)15(25)26/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,23)(H,19,22)(H,20,24)(H,25,26)
• InChIKey: MEOXRCINUMCVLC-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
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-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18310284) is 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is MEOXRCINUMCVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O6S2/c1-7(18-13(23)8(16)3-4-28-2)12(22)19-9(5-11(17)21)14(24)20-10(6-27)15(25)26/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,23)(H,19,22)(H,20,24)(H,25,26).

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

2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 437.54 g/mol, XLogP of -2.57, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18310284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).