2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C20H30N4O6S — CID 18262377

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18262377) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18262377
• Molecular Formula: C20H30N4O6S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H30N4O6S/c1-11(2)16(24-17(26)13(21)10-31)19(28)23-15(9-25)18(27)22-14(20(29)30)8-12-6-4-3-5-7-12/h3-7,11,13-16,25,31H,8-10,21H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)(H,29,30)
• InChIKey: BYBRRNYYTDDQMT-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 18262377) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is BYBRRNYYTDDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-11(2)16(24-17(26)13(21)10-31)19(28)23-15(9-25)18(27)22-14(20(29)30)8-12-6-4-3-5-7-12/h3-7,11,13-16,25,31H,8-10,21H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)(H,29,30).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 454.55 g/mol, XLogP of -1.33, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18262377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).