propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate

C22H39N4O8PS — CID 174077650

IUPACpropan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate
SMILES[H]/N=C(/C=C\N(C)C1CCC(COP(=O)(NCC(=O)OC(C)C)OCCSC(=O)C(C)(C)C)O1)NC=O
InChIInChI=1S/C22H39N4O8PS/c1-16(2)33-20(28)13-25-35(30,31-11-12-36-21(29)22(3,4)5)32-14-17-7-8-19(34-17)26(6)10-9-18(23)24-15-27/h9-10,15-17,19H,7-8,11-14H2,1-6H3,(H,25,30)(H2,23,24,27)/b10-9-
InChIKeyFZDWEORYBGFEOZ-KTKRTIGZSA-N
MW550.62 g/mol
LogP2.65
Rot. Bonds15

About propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate

propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate (PubChem CID 174077650) has the molecular formula C22H39N4O8PS and a molecular weight of 550.62 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate
PubChem CID174077650
Molecular FormulaC22H39N4O8PS
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Namepropan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate
SMILES[H]/N=C(/C=C\N(C)C1CCC(COP(=O)(NCC(=O)OC(C)C)OCCSC(=O)C(C)(C)C)O1)NC=O
InChIInChI=1S/C22H39N4O8PS/c1-16(2)33-20(28)13-25-35(30,31-11-12-36-21(29)22(3,4)5)32-14-17-7-8-19(34-17)26(6)10-9-18(23)24-15-27/h9-10,15-17,19H,7-8,11-14H2,1-6H3,(H,25,30)(H2,23,24,27)/b10-9-
InChIKeyFZDWEORYBGFEOZ-KTKRTIGZSA-N
XLogP2.65
TPSA156.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate (CID 174077650) is propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate is [H]/N=C(/C=C\N(C)C1CCC(COP(=O)(NCC(=O)OC(C)C)OCCSC(=O)C(C)(C)C)O1)NC=O.
What is the InChIKey of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate?
The InChIKey is FZDWEORYBGFEOZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H39N4O8PS/c1-16(2)33-20(28)13-25-35(30,31-11-12-36-21(29)22(3,4)5)32-14-17-7-8-19(34-17)26(6)10-9-18(23)24-15-27/h9-10,15-17,19H,7-8,11-14H2,1-6H3,(H,25,30)(H2,23,24,27)/b10-9-.
What are the key properties of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate?
propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate has a molecular weight of 550.62 g/mol, XLogP of 2.65, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[5-[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy]phosphoryl]amino]acetate is sourced from PubChem (CID 174077650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).