2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C20H35N5O9S — CID 18303744

About 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18303744) has the molecular formula C20H35N5O9S and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• PubChem CID: 18303744
• Molecular Formula: C20H35N5O9S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H35N5O9S/c1-35-9-7-12(18(31)24-13(20(33)34)5-6-15(26)27)23-19(32)14(10-16(28)29)25-17(30)11(22)4-2-3-8-21/h11-14H,2-10,21-22H2,1H3,(H,23,32)(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: OGOQVDZCJHZUMN-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18303744) is 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The InChIKey is OGOQVDZCJHZUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O9S/c1-35-9-7-12(18(31)24-13(20(33)34)5-6-15(26)27)23-19(32)14(10-16(28)29)25-17(30)11(22)4-2-3-8-21/h11-14H,2-10,21-22H2,1H3,(H,23,32)(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,33,34).

What are the key properties of 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 521.59 g/mol, XLogP of -1.93, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).