ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid

C18H37N2O7P — CID 168960079

IUPACethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid
SMILESCC.CC.COCC(/C=C/P(O)OC)OC(COC)N(C)/C=C\C(=O)NC=O
InChIInChI=1S/C14H25N2O7P.2C2H6/c1-16(7-5-13(18)15-11-17)14(10-21-3)23-12(9-20-2)6-8-24(19)22-4;2*1-2/h5-8,11-12,14,19H,9-10H2,1-4H3,(H,15,17,18);2*1-2H3/b7-5-,8-6+;;
InChIKeyPXVVRKLTZLYALO-RRBJLESWSA-N
MW424.48 g/mol
LogP2.23
Rot. Bonds13

About ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid

ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid (PubChem CID 168960079) has the molecular formula C18H37N2O7P and a molecular weight of 424.48 g/mol. Its IUPAC name is ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid.

Molecular Properties

Compound Nameethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid
PubChem CID168960079
Molecular FormulaC18H37N2O7P
Molecular Weight424.48 g/mol
Exact Mass424.23
IUPAC Nameethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid
SMILESCC.CC.COCC(/C=C/P(O)OC)OC(COC)N(C)/C=C\C(=O)NC=O
InChIInChI=1S/C14H25N2O7P.2C2H6/c1-16(7-5-13(18)15-11-17)14(10-21-3)23-12(9-20-2)6-8-24(19)22-4;2*1-2/h5-8,11-12,14,19H,9-10H2,1-4H3,(H,15,17,18);2*1-2H3/b7-5-,8-6+;;
InChIKeyPXVVRKLTZLYALO-RRBJLESWSA-N
XLogP2.23
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide
CID 167508857
(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid
CID 172569518
(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
CID 167509210
[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
CID 155241399
ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol
CID 153342336
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
[(2R)-1-methoxy-3-oxopropan-2-yl] carbamate
CID 175397204
N-(4-methoxy-2-methylbutyl)formamide
CID 91122116
propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
CID 144610348
methyl 3-[1-cyanopropan-2-yl(methyl)amino]prop-2-enoate
CID 79897229
(Z)-3-[[5-fluoro-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
CID 139479096
2-formamido-5-methoxy-4-methylpentanoic acid
CID 116502113

Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid?
The IUPAC name of ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid (CID 168960079) is ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid.
What is the SMILES notation for ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid?
The canonical SMILES for ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid is CC.CC.COCC(/C=C/P(O)OC)OC(COC)N(C)/C=C\C(=O)NC=O.
What is the InChIKey of ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid?
The InChIKey is PXVVRKLTZLYALO-RRBJLESWSA-N. The full InChI is InChI=1S/C14H25N2O7P.2C2H6/c1-16(7-5-13(18)15-11-17)14(10-21-3)23-12(9-20-2)6-8-24(19)22-4;2*1-2/h5-8,11-12,14,19H,9-10H2,1-4H3,(H,15,17,18);2*1-2H3/b7-5-,8-6+;;.
What are the key properties of ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid?
ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid has a molecular weight of 424.48 g/mol, XLogP of 2.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid is sourced from PubChem (CID 168960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).