propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate

C22H30N3O7P — CID 144948883

IUPACpropan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(O/C=C1\CCC(N(C)/C=C\C(=O)NC=O)O1)Oc1ccccc1
InChIInChI=1S/C22H30N3O7P/c1-16(2)30-22(28)17(3)24-33(32-18-8-6-5-7-9-18)29-14-19-10-11-21(31-19)25(4)13-12-20(27)23-15-26/h5-9,12-17,21,24H,10-11H2,1-4H3,(H,23,26,27)/b13-12-,19-14+
InChIKeyJFOLCYUJWBWXGH-KMCOKLRBSA-N
MW479.47 g/mol
LogP2.93
Rot. Bonds12

About propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate (PubChem CID 144948883) has the molecular formula C22H30N3O7P and a molecular weight of 479.47 g/mol. Its IUPAC name is propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate
PubChem CID144948883
Molecular FormulaC22H30N3O7P
Molecular Weight479.47 g/mol
Exact Mass479.18
IUPAC Namepropan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(O/C=C1\CCC(N(C)/C=C\C(=O)NC=O)O1)Oc1ccccc1
InChIInChI=1S/C22H30N3O7P/c1-16(2)30-22(28)17(3)24-33(32-18-8-6-5-7-9-18)29-14-19-10-11-21(31-19)25(4)13-12-20(27)23-15-26/h5-9,12-17,21,24H,10-11H2,1-4H3,(H,23,26,27)/b13-12-,19-14+
InChIKeyJFOLCYUJWBWXGH-KMCOKLRBSA-N
XLogP2.93
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
ethane;propan-2-yl (2R)-2-[[methyl(phenoxy)phosphanyl]amino]propanoate
CID 144948822
1-cyclohexylethyl (2S)-2-[[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 169242668
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
CID 168931450
methanol;propan-2-yl 2-[[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144836318
propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 174078807
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
3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 169242670
propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144592417

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate (CID 144948883) is propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate is CC(C)OC(=O)C(C)NP(O/C=C1\CCC(N(C)/C=C\C(=O)NC=O)O1)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate?
The InChIKey is JFOLCYUJWBWXGH-KMCOKLRBSA-N. The full InChI is InChI=1S/C22H30N3O7P/c1-16(2)30-22(28)17(3)24-33(32-18-8-6-5-7-9-18)29-14-19-10-11-21(31-19)25(4)13-12-20(27)23-15-26/h5-9,12-17,21,24H,10-11H2,1-4H3,(H,23,26,27)/b13-12-,19-14+.
What are the key properties of propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate?
propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate has a molecular weight of 479.47 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 144948883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).