2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C16H30N4O7S — CID 18747003

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18747003) has the molecular formula C16H30N4O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18747003
• Molecular Formula: C16H30N4O7S
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C16H30N4O7S/c1-7(2)4-9(16(26)27)18-13(23)10(5-21)19-14(24)11(6-28)20-15(25)12(17)8(3)22/h7-12,21-22,28H,4-6,17H2,1-3H3,(H,18,23)(H,19,24)(H,20,25)(H,26,27)
• InChIKey: JUYLWHGWLULPGM-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 18747003) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is JUYLWHGWLULPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O7S/c1-7(2)4-9(16(26)27)18-13(23)10(5-21)19-14(24)11(6-28)20-15(25)12(17)8(3)22/h7-12,21-22,28H,4-6,17H2,1-3H3,(H,18,23)(H,19,24)(H,20,25)(H,26,27).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 422.50 g/mol, XLogP of -2.80, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18747003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).