(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane

C24H40N3O8P — CID 144729029

IUPAC(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane
SMILESCNC(=O)/C(C)=C\N(C=O)CCC(COP(=O)(NC(C)C=O)Oc1ccccc1)OC.COC(C)C
InChIInChI=1S/C20H30N3O7P.C4H10O/c1-16(20(26)21-3)12-23(15-25)11-10-19(28-4)14-29-31(27,22-17(2)13-24)30-18-8-6-5-7-9-18;1-4(2)5-3/h5-9,12-13,15,17,19H,10-11,14H2,1-4H3,(H,21,26)(H,22,27);4H,1-3H3/b16-12-;
InChIKeyKJORUFGXXRIVCJ-PXJKFVASSA-N
MW529.57 g/mol
LogP2.92
Rot. Bonds16

About (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane

(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane (PubChem CID 144729029) has the molecular formula C24H40N3O8P and a molecular weight of 529.57 g/mol. Its IUPAC name is (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane.

Molecular Properties

Compound Name(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane
PubChem CID144729029
Molecular FormulaC24H40N3O8P
Molecular Weight529.57 g/mol
Exact Mass529.26
IUPAC Name(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane
SMILESCNC(=O)/C(C)=C\N(C=O)CCC(COP(=O)(NC(C)C=O)Oc1ccccc1)OC.COC(C)C
InChIInChI=1S/C20H30N3O7P.C4H10O/c1-16(20(26)21-3)12-23(15-25)11-10-19(28-4)14-29-31(27,22-17(2)13-24)30-18-8-6-5-7-9-18;1-4(2)5-3/h5-9,12-13,15,17,19H,10-11,14H2,1-4H3,(H,21,26)(H,22,27);4H,1-3H3/b16-12-;
InChIKeyKJORUFGXXRIVCJ-PXJKFVASSA-N
XLogP2.92
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 144582269
methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 135258835
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
CID 172580777
propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate
CID 177364816
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate
CID 139380343
N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 126736108
(2R)-N-diphenoxyphosphorylpropan-2-amine;hydron
CID 139084842

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane?
The IUPAC name of (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane (CID 144729029) is (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane.
What is the SMILES notation for (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane?
The canonical SMILES for (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane is CNC(=O)/C(C)=C\N(C=O)CCC(COP(=O)(NC(C)C=O)Oc1ccccc1)OC.COC(C)C.
What is the InChIKey of (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane?
The InChIKey is KJORUFGXXRIVCJ-PXJKFVASSA-N. The full InChI is InChI=1S/C20H30N3O7P.C4H10O/c1-16(20(26)21-3)12-23(15-25)11-10-19(28-4)14-29-31(27,22-17(2)13-24)30-18-8-6-5-7-9-18;1-4(2)5-3/h5-9,12-13,15,17,19H,10-11,14H2,1-4H3,(H,21,26)(H,22,27);4H,1-3H3/b16-12-;.
What are the key properties of (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane?
(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane has a molecular weight of 529.57 g/mol, XLogP of 2.92, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane is sourced from PubChem (CID 144729029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).