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

C20H30N4O5S2 — CID 19998799

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 19998799) has the molecular formula C20H30N4O5S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 19998799
• Molecular Formula: C20H30N4O5S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C20H30N4O5S2/c1-12(20(28)29)22-19(27)16(11-30)24-18(26)15(10-13-6-4-3-5-7-13)23-17(25)14(21)8-9-31-2/h3-7,12,14-16,30H,8-11,21H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)
• InChIKey: ZYBQETZKQYXPPP-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
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-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 19998799) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(C)C(=O)O.

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

The InChIKey is ZYBQETZKQYXPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S2/c1-12(20(28)29)22-19(27)16(11-30)24-18(26)15(10-13-6-4-3-5-7-13)23-17(25)14(21)8-9-31-2/h3-7,12,14-16,30H,8-11,21H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29).

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 470.62 g/mol, XLogP of -0.20, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 19998799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).