potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid

C24H21KN3O6PS — CID 162457727

About potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid

potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid (PubChem CID 162457727) has the molecular formula C24H21KN3O6PS and a molecular weight of 549.59 g/mol. Its IUPAC name is potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid
• PubChem CID: 162457727
• Molecular Formula: C24H21KN3O6PS
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.05
• IUPAC Name: potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid
• SMILES: C#CCOP(=O)([S-])n1cnc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.[K+]
• InChI: InChI=1S/C24H22N3O6PS.K/c1-2-11-33-34(31,35)27-13-16(25-15-27)12-22(23(28)29)26-24(30)32-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;/h1,3-10,13,15,21-22H,11-12,14H2,(H,26,30)(H,28,29)(H,31,35);/q;+1/p-1/t22-,34?;/m0./s1
• InChIKey: RXJVLSMDZRIPOO-VCHJXPGSSA-M
• XLogP: 0.57
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid?

The IUPAC name of potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid (CID 162457727) is potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid.

What is the SMILES notation for potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid?

The canonical SMILES for potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid is C#CCOP(=O)([S-])n1cnc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.[K+].

What is the InChIKey of potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid?

The InChIKey is RXJVLSMDZRIPOO-VCHJXPGSSA-M. The full InChI is InChI=1S/C24H22N3O6PS.K/c1-2-11-33-34(31,35)27-13-16(25-15-27)12-22(23(28)29)26-24(30)32-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;/h1,3-10,13,15,21-22H,11-12,14H2,(H,26,30)(H,28,29)(H,31,35);/q;+1/p-1/t22-,34?;/m0./s1.

What are the key properties of potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid?

potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid has a molecular weight of 549.59 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 162457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).