2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

C17H30N4O7S — CID 18254594

About 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18254594) has the molecular formula C17H30N4O7S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18254594
• Molecular Formula: C17H30N4O7S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.18
• IUPAC Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H30N4O7S/c1-4-8(2)13(17(27)28)21-16(26)11(5-6-12(22)23)20-14(24)9(3)19-15(25)10(18)7-29/h8-11,13,29H,4-7,18H2,1-3H3,(H,19,25)(H,20,24)(H,21,26)(H,22,23)(H,27,28)
• InChIKey: MTPIGQIVBQCVBP-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	-1.29
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]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18254594) is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is MTPIGQIVBQCVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7S/c1-4-8(2)13(17(27)28)21-16(26)11(5-6-12(22)23)20-14(24)9(3)19-15(25)10(18)7-29/h8-11,13,29H,4-7,18H2,1-3H3,(H,19,25)(H,20,24)(H,21,26)(H,22,23)(H,27,28).

What are the key properties of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 434.52 g/mol, XLogP of -1.29, 13 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]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18254594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).