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

C13H24N4O6S2 — CID 18259580

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18259580) has the molecular formula C13H24N4O6S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 18259580
• Molecular Formula: C13H24N4O6S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.11
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: CSCCC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H24N4O6S2/c1-25-3-2-8(16-11(21)7(14)6-24)13(23)17-9(5-18)12(22)15-4-10(19)20/h7-9,18,24H,2-6,14H2,1H3,(H,15,22)(H,16,21)(H,17,23)(H,19,20)
• InChIKey: PZDJXJFWKPZVNE-UHFFFAOYSA-N
• XLogP: -2.84
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	-2.84
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-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18259580) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

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

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

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

The InChIKey is PZDJXJFWKPZVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6S2/c1-25-3-2-8(16-11(21)7(14)6-24)13(23)17-9(5-18)12(22)15-4-10(19)20/h7-9,18,24H,2-6,14H2,1H3,(H,15,22)(H,16,21)(H,17,23)(H,19,20).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 396.49 g/mol, XLogP of -2.84, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18259580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).