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

C14H26N4O6S2 — CID 19999522

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

2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 19999522) has the molecular formula C14H26N4O6S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 19999522
• Molecular Formula: C14H26N4O6S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.13
• IUPAC Name: 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H26N4O6S2/c1-7(11(20)18-10(6-25)14(23)24)16-13(22)9(5-19)17-12(21)8(15)3-4-26-2/h7-10,19,25H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,18,20)(H,23,24)
• InChIKey: UZENRAQHDSIVSA-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	-2.45
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-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 19999522) is 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is UZENRAQHDSIVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6S2/c1-7(11(20)18-10(6-25)14(23)24)16-13(22)9(5-19)17-12(21)8(15)3-4-26-2/h7-10,19,25H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,18,20)(H,23,24).

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

2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 410.52 g/mol, XLogP of -2.45, 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-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19999522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).