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

C19H28N4O6S — CID 18259992

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 18259992) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• PubChem CID: 18259992
• Molecular Formula: C19H28N4O6S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C19H28N4O6S/c1-10(19(28)29)21-18(27)15(11(2)24)23-17(26)14(22-16(25)13(20)9-30)8-12-6-4-3-5-7-12/h3-7,10-11,13-15,24,30H,8-9,20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
• InChIKey: FSBXODGNPZULJT-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	-1.57
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-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 18259992) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

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

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

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

The InChIKey is FSBXODGNPZULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-10(19(28)29)21-18(27)15(11(2)24)23-17(26)14(22-16(25)13(20)9-30)8-12-6-4-3-5-7-12/h3-7,10-11,13-15,24,30H,8-9,20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 440.52 g/mol, XLogP of -1.57, 11 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-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 18259992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).