2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C19H28N4O5S2 — CID 18259825

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18259825) has the molecular formula C19H28N4O5S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18259825
• Molecular Formula: C19H28N4O5S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.15
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C19H28N4O5S2/c1-30-8-7-14(19(27)28)22-16(24)10-21-18(26)15(23-17(25)13(20)11-29)9-12-5-3-2-4-6-12/h2-6,13-15,29H,7-11,20H2,1H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
• InChIKey: HYLZWQNPKRODAS-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	-0.59
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-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 18259825) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is HYLZWQNPKRODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S2/c1-30-8-7-14(19(27)28)22-16(24)10-21-18(26)15(23-17(25)13(20)11-29)9-12-5-3-2-4-6-12/h2-6,13-15,29H,7-11,20H2,1H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 456.59 g/mol, XLogP of -0.59, 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-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18259825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).