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

C14H26N4O6S2 — CID 18312139

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 18312139) 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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• PubChem CID: 18312139
• Molecular Formula: C14H26N4O6S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.13
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• SMILES: CSCCC(N)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C14H26N4O6S2/c1-7(14(23)24)16-12(21)9(5-19)17-13(22)10(6-25)18-11(20)8(15)3-4-26-2/h7-10,19,25H,3-6,15H2,1-2H3,(H,16,21)(H,17,22)(H,18,20)(H,23,24)
• InChIKey: QCRUZSPHNJYFHO-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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 18312139) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

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

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

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

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

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic 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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 18312139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).