2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C15H28N4O6S — CID 18300819

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 18300819) has the molecular formula C15H28N4O6S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• PubChem CID: 18300819
• Molecular Formula: C15H28N4O6S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• SMILES: CC(C)CC(N)C(=O)NC(C(=O)NC(CS)C(=O)NCC(=O)O)C(C)O
• InChI: InChI=1S/C15H28N4O6S/c1-7(2)4-9(16)13(23)19-12(8(3)20)15(25)18-10(6-26)14(24)17-5-11(21)22/h7-10,12,20,26H,4-6,16H2,1-3H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22)
• InChIKey: QIVOSYTUTFLZQC-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	-2.16
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-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 18300819) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CS)C(=O)NCC(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The InChIKey is QIVOSYTUTFLZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S/c1-7(2)4-9(16)13(23)19-12(8(3)20)15(25)18-10(6-26)14(24)17-5-11(21)22/h7-10,12,20,26H,4-6,16H2,1-3H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 392.48 g/mol, XLogP of -2.16, 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-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18300819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).