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

C23H42N3O8PS2 — CID 144754978

IUPACpropan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate
SMILESCSC(CCN(C)/C=C\C(=O)NC=O)COP(=O)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C23H42N3O8PS2/c1-17(2)34-21(29)18(3)25-35(31,32-13-14-37-22(30)23(4,5)6)33-15-19(36-8)9-11-26(7)12-10-20(28)24-16-27/h10,12,16-19H,9,11,13-15H2,1-8H3,(H,25,31)(H,24,27,28)/b12-10-
InChIKeyZDMNNNIPBINFGH-BENRWUELSA-N
MW583.71 g/mol
LogP3.20
Rot. Bonds18

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

propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate (PubChem CID 144754978) has the molecular formula C23H42N3O8PS2 and a molecular weight of 583.71 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate
PubChem CID144754978
Molecular FormulaC23H42N3O8PS2
Molecular Weight583.71 g/mol
Exact Mass583.22
IUPAC Namepropan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate
SMILESCSC(CCN(C)/C=C\C(=O)NC=O)COP(=O)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C23H42N3O8PS2/c1-17(2)34-21(29)18(3)25-35(31,32-13-14-37-22(30)23(4,5)6)33-15-19(36-8)9-11-26(7)12-10-20(28)24-16-27/h10,12,16-19H,9,11,13-15H2,1-8H3,(H,25,31)(H,24,27,28)/b12-10-
InChIKeyZDMNNNIPBINFGH-BENRWUELSA-N
XLogP3.20
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 53.20
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate (CID 144754978) is propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate is CSC(CCN(C)/C=C\C(=O)NC=O)COP(=O)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C.
What is the InChIKey of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate?
The InChIKey is ZDMNNNIPBINFGH-BENRWUELSA-N. The full InChI is InChI=1S/C23H42N3O8PS2/c1-17(2)34-21(29)18(3)25-35(31,32-13-14-37-22(30)23(4,5)6)33-15-19(36-8)9-11-26(7)12-10-20(28)24-16-27/h10,12,16-19H,9,11,13-15H2,1-8H3,(H,25,31)(H,24,27,28)/b12-10-.
What are the key properties of propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate?
propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate has a molecular weight of 583.71 g/mol, XLogP of 3.20, 18 rotatable bonds, 2 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-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 144754978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).