2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid

C20H21F2N4O9PS — CID 67459203

IUPAC2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)N(CC(=O)O)CP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C20H21F2N4O9PS/c1-11(19(29)25-20(23)24)6-12-7-15(21)18(16(22)8-12)35-13-2-4-14(5-3-13)37(33,34)26(9-17(27)28)10-36(30,31)32/h2-8H,9-10H2,1H3,(H,27,28)(H2,30,31,32)(H4,23,24,25,29)/b11-6+
InChIKeyZIMKYSVLFRGPBA-IZZDOVSWSA-N
MW562.44 g/mol
LogP1.17
Rot. Bonds10

About 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid

2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid (PubChem CID 67459203) has the molecular formula C20H21F2N4O9PS and a molecular weight of 562.44 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid
PubChem CID67459203
Molecular FormulaC20H21F2N4O9PS
Molecular Weight562.44 g/mol
Exact Mass562.07
IUPAC Name2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)N(CC(=O)O)CP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C20H21F2N4O9PS/c1-11(19(29)25-20(23)24)6-12-7-15(21)18(16(22)8-12)35-13-2-4-14(5-3-13)37(33,34)26(9-17(27)28)10-36(30,31)32/h2-8H,9-10H2,1H3,(H,27,28)(H2,30,31,32)(H4,23,24,25,29)/b11-6+
InChIKeyZIMKYSVLFRGPBA-IZZDOVSWSA-N
XLogP1.17
TPSA222.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid (CID 67459203) is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)N(CC(=O)O)CP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
The InChIKey is ZIMKYSVLFRGPBA-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H21F2N4O9PS/c1-11(19(29)25-20(23)24)6-12-7-15(21)18(16(22)8-12)35-13-2-4-14(5-3-13)37(33,34)26(9-17(27)28)10-36(30,31)32/h2-8H,9-10H2,1H3,(H,27,28)(H2,30,31,32)(H4,23,24,25,29)/b11-6+.
What are the key properties of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid has a molecular weight of 562.44 g/mol, XLogP of 1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid is sourced from PubChem (CID 67459203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).