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

C16H30N4O6S2 — CID 18742001

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18742001) has the molecular formula C16H30N4O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18742001
• Molecular Formula: C16H30N4O6S2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CO)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C16H30N4O6S2/c1-8(2)12(16(25)26)20-15(24)11(7-27)19-14(23)10(4-5-28-3)18-13(22)9(17)6-21/h8-12,21,27H,4-7,17H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)(H,25,26)
• InChIKey: CRBQQDLBLFTARY-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 170.85 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	438.57
LogP ≤ 5	-1.82
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-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 18742001) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is CRBQQDLBLFTARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S2/c1-8(2)12(16(25)26)20-15(24)11(7-27)19-14(23)10(4-5-28-3)18-13(22)9(17)6-21/h8-12,21,27H,4-7,17H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)(H,25,26).

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 438.57 g/mol, XLogP of -1.82, 13 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-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18742001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).