4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid

C21H39N5O7S — CID 18305943

About 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18305943) has the molecular formula C21H39N5O7S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18305943
• Molecular Formula: C21H39N5O7S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.26
• IUPAC Name: 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)O
• InChI: InChI=1S/C21H39N5O7S/c1-4-12(2)17(26-18(29)13(23)7-5-6-9-22)20(31)25-15(11-16(27)28)19(30)24-14(21(32)33)8-10-34-3/h12-15,17H,4-11,22-23H2,1-3H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33)
• InChIKey: FGBREBUPAQVEFN-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18305943) is 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)O.

What is the InChIKey of 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is FGBREBUPAQVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O7S/c1-4-12(2)17(26-18(29)13(23)7-5-6-9-22)20(31)25-15(11-16(27)28)19(30)24-14(21(32)33)8-10-34-3/h12-15,17H,4-11,22-23H2,1-3H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33).

What are the key properties of 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid?

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 505.64 g/mol, XLogP of -0.74, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18305943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).