Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide

C₁₃H₂₃N₂Na₂O₄P — CID 141315699

About Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide

Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide (PubChem CID 141315699) has the molecular formula C₁₃H₂₃N₂Na₂O₄P and a molecular weight of 348.29 g/mol. Its IUPAC name is disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide.

Molecular Properties

• Compound Name: Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide
• PubChem CID: 141315699
• Molecular Formula: C₁₃H₂₃N₂Na₂O₄P
• Molecular Weight: 348.29 g/mol
• Exact Mass: 348.12
• IUPAC Name: disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide
• SMILES: CC(=O)N[C@@H](CC(C)C)[C@@H]1CC=C(P(=O)([O-])[O-])C[C@H]1N.[Na+].[Na+]
• InChI: InChI=1S/C13H25N2O4P.2Na/c1-8(2)6-13(15-9(3)16)11-5-4-10(7-12(11)14)20(17,18)19;;/h4,8,11-13H,5-7,14H2,1-3H3,(H,15,16)(H2,17,18,19);;/q;2*+1/p-2/t11-,12-,13+;;/m1../s1
• InChIKey: YMSQGJUXPAHWCD-GBTSZTKISA-L
• XLogP: -5.92
• TPSA: 118.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.29
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide?

The IUPAC name of Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide (CID 141315699) is disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide.

What is the SMILES notation for Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide?

The canonical SMILES for Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide is CC(=O)N[C@@H](CC(C)C)[C@@H]1CC=C(P(=O)([O-])[O-])C[C@H]1N.[Na+].[Na+].

What is the InChIKey of Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide?

The InChIKey is YMSQGJUXPAHWCD-GBTSZTKISA-L. The full InChI is InChI=1S/C13H25N2O4P.2Na/c1-8(2)6-13(15-9(3)16)11-5-4-10(7-12(11)14)20(17,18)19;;/h4,8,11-13H,5-7,14H2,1-3H3,(H,15,16)(H2,17,18,19);;/q;2*+1/p-2/t11-,12-,13+;;/m1../s1.

What are the key properties of Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide?

Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide has a molecular weight of 348.29 g/mol, XLogP of -5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Disodium;N-[(1S)-1-[(1R,6R)-6-amino-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide is sourced from PubChem (CID 141315699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141315699 — identifiers, structure, computed properties (public domain)

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