6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid

C21H39FN6O8 — CID 144538813

About 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid

6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid (PubChem CID 144538813) has the molecular formula C21H39FN6O8 and a molecular weight of 522.58 g/mol. Its IUPAC name is 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid.

Molecular Properties

• Compound Name: 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid
• PubChem CID: 144538813
• Molecular Formula: C21H39FN6O8
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.28
• IUPAC Name: 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid
• SMILES: N/C(=C\N(N)CCCC(=O)NCCCCCC(=O)O)CCCF.NC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C15H29FN4O3.C6H10N2O5/c16-9-4-6-13(17)12-20(18)11-5-7-14(21)19-10-3-1-2-8-15(22)23;7-6(13)8-3(5(11)12)1-2-4(9)10/h12H,1-11,17-18H2,(H,19,21)(H,22,23);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/b13-12-
• InChIKey: ZTJONNASVNTZBA-USGGBSEESA-N
• XLogP: 0.23
• TPSA: 251.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid?

The IUPAC name of 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid (CID 144538813) is 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid.

What is the SMILES notation for 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid?

The canonical SMILES for 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid is N/C(=C\N(N)CCCC(=O)NCCCCCC(=O)O)CCCF.NC(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid?

The InChIKey is ZTJONNASVNTZBA-USGGBSEESA-N. The full InChI is InChI=1S/C15H29FN4O3.C6H10N2O5/c16-9-4-6-13(17)12-20(18)11-5-7-14(21)19-10-3-1-2-8-15(22)23;7-6(13)8-3(5(11)12)1-2-4(9)10/h12H,1-11,17-18H2,(H,19,21)(H,22,23);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/b13-12-;.

What are the key properties of 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid?

6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid has a molecular weight of 522.58 g/mol, XLogP of 0.23, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid is sourced from PubChem (CID 144538813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).