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

C20H37N5O7S — CID 18309914

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

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18309914) has the molecular formula C20H37N5O7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18309914
• Molecular Formula: C20H37N5O7S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.24
• IUPAC Name: 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C20H37N5O7S/c1-11(2)16(25-17(28)12(22)6-4-5-8-21)19(30)24-14(10-15(26)27)18(29)23-13(20(31)32)7-9-33-3/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)
• InChIKey: JFIKTVBVNQUHSN-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	-1.13
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-methylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 18309914) is 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is JFIKTVBVNQUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7S/c1-11(2)16(25-17(28)12(22)6-4-5-8-21)19(30)24-14(10-15(26)27)18(29)23-13(20(31)32)7-9-33-3/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32).

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

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 491.61 g/mol, XLogP of -1.13, 17 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-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18309914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).