2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid

C17H30N6O8S — CID 18255506

About 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18255506) has the molecular formula C17H30N6O8S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 18255506
• Molecular Formula: C17H30N6O8S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H30N6O8S/c18-4-2-1-3-9(15(28)23-11(17(30)31)6-13(25)26)21-16(29)10(5-12(20)24)22-14(27)8(19)7-32/h8-11,32H,1-7,18-19H2,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)
• InChIKey: RIDPCJOCVKWINR-UHFFFAOYSA-N
• XLogP: -3.74
• TPSA: 257.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18255506) is 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid is NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is RIDPCJOCVKWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O8S/c18-4-2-1-3-9(15(28)23-11(17(30)31)6-13(25)26)21-16(29)10(5-12(20)24)22-14(27)8(19)7-32/h8-11,32H,1-7,18-19H2,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31).

What are the key properties of 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 478.53 g/mol, XLogP of -3.74, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18255506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).