propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate

C22H34N3O7P — CID 172580460

IUPACpropyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(OCC(CCN(C)/C=C\C(=O)NC=O)OC)Oc1ccccc1
InChIInChI=1S/C22H34N3O7P/c1-5-15-30-22(28)18(2)24-33(32-19-9-7-6-8-10-19)31-16-20(29-4)11-13-25(3)14-12-21(27)23-17-26/h6-10,12,14,17-18,20,24H,5,11,13,15-16H2,1-4H3,(H,23,26,27)/b14-12-
InChIKeyCKRRUZQNQGHBST-OWBHPGMISA-N
MW483.50 g/mol
LogP2.36
Rot. Bonds17

About propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate

propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate (PubChem CID 172580460) has the molecular formula C22H34N3O7P and a molecular weight of 483.50 g/mol. Its IUPAC name is propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
PubChem CID172580460
Molecular FormulaC22H34N3O7P
Molecular Weight483.50 g/mol
Exact Mass483.21
IUPAC Namepropyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(OCC(CCN(C)/C=C\C(=O)NC=O)OC)Oc1ccccc1
InChIInChI=1S/C22H34N3O7P/c1-5-15-30-22(28)18(2)24-33(32-19-9-7-6-8-10-19)31-16-20(29-4)11-13-25(3)14-12-21(27)23-17-26/h6-10,12,14,17-18,20,24H,5,11,13,15-16H2,1-4H3,(H,23,26,27)/b14-12-
InChIKeyCKRRUZQNQGHBST-OWBHPGMISA-N
XLogP2.36
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
CID 144610348
1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
CID 130280986
[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
CID 155241399
(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
CID 167509210
methyl 2-[[chloro(phenoxy)phosphanyl]amino]propanoate
CID 123530665
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144985268
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
propyl 2-benzamidopropanoate
CID 71628004
propyl 3-ethoxy-2-phenylpropanoate
CID 138629515
2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine
CID 144985316
propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate
CID 166877392

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate (CID 172580460) is propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate is CCCOC(=O)C(C)NP(OCC(CCN(C)/C=C\C(=O)NC=O)OC)Oc1ccccc1.
What is the InChIKey of propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate?
The InChIKey is CKRRUZQNQGHBST-OWBHPGMISA-N. The full InChI is InChI=1S/C22H34N3O7P/c1-5-15-30-22(28)18(2)24-33(32-19-9-7-6-8-10-19)31-16-20(29-4)11-13-25(3)14-12-21(27)23-17-26/h6-10,12,14,17-18,20,24H,5,11,13,15-16H2,1-4H3,(H,23,26,27)/b14-12-.
What are the key properties of propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate?
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate has a molecular weight of 483.50 g/mol, XLogP of 2.36, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 172580460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).