propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C23H39ClN3O9PS — CID 144853883

About propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 144853883) has the molecular formula C23H39ClN3O9PS and a molecular weight of 600.07 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 144853883
• Molecular Formula: C23H39ClN3O9PS
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.18
• IUPAC Name: propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(Cl)C(N(C)/C=C\C(=O)NC=O)O1
• InChI: InChI=1S/C23H39ClN3O9PS/c1-15(2)35-21(30)16(3)26-37(32,33-10-11-38-22(31)23(4,5)6)34-13-17-12-18(24)20(36-17)27(7)9-8-19(29)25-14-28/h8-9,14-18,20H,10-13H2,1-7H3,(H,26,32)(H,25,28,29)/b9-8-
• InChIKey: SQOPHCDSEINDES-HJWRWDBZSA-N
• XLogP: 2.80
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 144853883) is propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(Cl)C(N(C)/C=C\C(=O)NC=O)O1.

What is the InChIKey of propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is SQOPHCDSEINDES-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H39ClN3O9PS/c1-15(2)35-21(30)16(3)26-37(32,33-10-11-38-22(31)23(4,5)6)34-13-17-12-18(24)20(36-17)27(7)9-8-19(29)25-14-28/h8-9,14-18,20H,10-13H2,1-7H3,(H,26,32)(H,25,28,29)/b9-8-.

What are the key properties of propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 600.07 g/mol, XLogP of 2.80, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 144853883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).