2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C14H26N4O6S2 — CID 18750031

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18750031) has the molecular formula C14H26N4O6S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18750031
• Molecular Formula: C14H26N4O6S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.13
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H26N4O6S2/c1-7(19)11(15)13(22)18-8(3-4-26-2)12(21)16-5-10(20)17-9(6-25)14(23)24/h7-9,11,19,25H,3-6,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,22)(H,23,24)
• InChIKey: KTZRQBMNJQAKLX-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-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18750031) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

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

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

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

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

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-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-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18750031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).