2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid

C20H18F2N2O5 — CID 54689390

IUPAC2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C20H18F2N2O5/c21-15-5-1-13(2-6-15)11-24(12-14-3-7-16(22)8-4-14)18(26)9-17(25)20(29)23-10-19(27)28/h1-9,25H,10-12H2,(H,23,29)(H,27,28)/b17-9-
InChIKeyDPPCTPNQLJPTCX-MFOYZWKCSA-N
MW404.37 g/mol
LogP2.14
Rot. Bonds8

About 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid

2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid (PubChem CID 54689390) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid
PubChem CID54689390
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C20H18F2N2O5/c21-15-5-1-13(2-6-15)11-24(12-14-3-7-16(22)8-4-14)18(26)9-17(25)20(29)23-10-19(27)28/h1-9,25H,10-12H2,(H,23,29)(H,27,28)/b17-9-
InChIKeyDPPCTPNQLJPTCX-MFOYZWKCSA-N
XLogP2.14
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide
CID 54686591
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 87892804
(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54706524
(Z)-N-cyclopentylsulfanyl-N'-[(4-fluorophenyl)methyl]-2-hydroxy-N'-methoxybut-2-enediamide
CID 142970659
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
N',N'-bis[(4-fluorophenyl)methyl]propanediamide
CID 69286403
1,1-dibenzyl-3-[2-(4-fluorophenyl)ethyl]urea
CID 108902120
N'-benzyl-N'-ethyl-N-[(4-fluorophenyl)methyl]oxamide
CID 108523264
(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid
CID 39364476
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid (CID 54689390) is 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid?
The InChIKey is DPPCTPNQLJPTCX-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c21-15-5-1-13(2-6-15)11-24(12-14-3-7-16(22)8-4-14)18(26)9-17(25)20(29)23-10-19(27)28/h1-9,25H,10-12H2,(H,23,29)(H,27,28)/b17-9-.
What are the key properties of 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid?
2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid has a molecular weight of 404.37 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 54689390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).