2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

C12H23N3O5S — CID 18220044

About 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18220044) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18220044
• Molecular Formula: C12H23N3O5S
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.14
• IUPAC Name: 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C12H23N3O5S/c1-3-6(2)9(12(19)20)15-11(18)8(4-16)14-10(17)7(13)5-21/h6-9,16,21H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)
• InChIKey: SRZZZTMJARUVPI-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 141.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.40
LogP ≤ 5	-1.66
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-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 18220044) is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?

The InChIKey is SRZZZTMJARUVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-3-6(2)9(12(19)20)15-11(18)8(4-16)14-10(17)7(13)5-21/h6-9,16,21H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20).

What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 321.40 g/mol, XLogP of -1.66, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18220044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).