2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C19H28N4O5S — CID 18262333

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 18262333) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 18262333
• Molecular Formula: C19H28N4O5S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H28N4O5S/c1-11(2)16(23-17(26)13(20)10-29)19(28)22-14(18(27)21-9-15(24)25)8-12-6-4-3-5-7-12/h3-7,11,13-14,16,29H,8-10,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)
• InChIKey: MIZHCRDXILWGPL-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	-0.69
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-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 18262333) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

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

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

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

The InChIKey is MIZHCRDXILWGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-11(2)16(23-17(26)13(20)10-29)19(28)22-14(18(27)21-9-15(24)25)8-12-6-4-3-5-7-12/h3-7,11,13-14,16,29H,8-10,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 424.52 g/mol, XLogP of -0.69, 11 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-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18262333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).