2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C20H30N4O5S — CID 18502355

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18502355) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18502355
• Molecular Formula: C20H30N4O5S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H30N4O5S/c1-3-12(2)17(21)19(27)24-15(11-30)18(26)22-10-16(25)23-14(20(28)29)9-13-7-5-4-6-8-13/h4-8,12,14-15,17,30H,3,9-11,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
• InChIKey: VLIJKIZCCBKYJY-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18502355) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is VLIJKIZCCBKYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-3-12(2)17(21)19(27)24-15(11-30)18(26)22-10-16(25)23-14(20(28)29)9-13-7-5-4-6-8-13/h4-8,12,14-15,17,30H,3,9-11,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 438.55 g/mol, XLogP of -0.30, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18502355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).