3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C16H28N4O7S — CID 18258534

About 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18258534) has the molecular formula C16H28N4O7S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
• PubChem CID: 18258534
• Molecular Formula: C16H28N4O7S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C16H28N4O7S/c1-7(2)4-10(19-13(23)9(17)6-28)15(25)20-11(5-12(21)22)14(24)18-8(3)16(26)27/h7-11,28H,4-6,17H2,1-3H3,(H,18,24)(H,19,23)(H,20,25)(H,21,22)(H,26,27)
• InChIKey: VMLREFSDHXYJDA-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	-1.68
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 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18258534) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The InChIKey is VMLREFSDHXYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7S/c1-7(2)4-10(19-13(23)9(17)6-28)15(25)20-11(5-12(21)22)14(24)18-8(3)16(26)27/h7-11,28H,4-6,17H2,1-3H3,(H,18,24)(H,19,23)(H,20,25)(H,21,22)(H,26,27).

What are the key properties of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 420.49 g/mol, XLogP of -1.68, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18258534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).