2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid

C19H14F2N2O6 — CID 10363833

IUPAC2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid
SMILESNC(Cc1cc(F)c(Oc2ccc(/C=C3\OC(=O)NC3=O)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C19H14F2N2O6/c20-12-5-10(7-14(22)18(25)26)6-13(21)16(12)28-11-3-1-9(2-4-11)8-15-17(24)23-19(27)29-15/h1-6,8,14H,7,22H2,(H,25,26)(H,23,24,27)/b15-8-
InChIKeyTWKGCJHFSSPQSO-NVNXTCNLSA-N
MW404.33 g/mol
LogP2.32
Rot. Bonds6

About 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid

2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 10363833) has the molecular formula C19H14F2N2O6 and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID10363833
Molecular FormulaC19H14F2N2O6
Molecular Weight404.33 g/mol
Exact Mass404.08
IUPAC Name2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid
SMILESNC(Cc1cc(F)c(Oc2ccc(/C=C3\OC(=O)NC3=O)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C19H14F2N2O6/c20-12-5-10(7-14(22)18(25)26)6-13(21)16(12)28-11-3-1-9(2-4-11)8-15-17(24)23-19(27)29-15/h1-6,8,14H,7,22H2,(H,25,26)(H,23,24,27)/b15-8-
InChIKeyTWKGCJHFSSPQSO-NVNXTCNLSA-N
XLogP2.32
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid
CID 22669075
2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 67014816
5-[[4-(4-fluorophenoxy)phenyl]methylidene]-1,3-oxazolidine-2,4-dione
CID 69015481
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 87236565
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 10364693
3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67015081
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 69237217
(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 59869152
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid (CID 10363833) is 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid is NC(Cc1cc(F)c(Oc2ccc(/C=C3\OC(=O)NC3=O)cc2)c(F)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is TWKGCJHFSSPQSO-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H14F2N2O6/c20-12-5-10(7-14(22)18(25)26)6-13(21)16(12)28-11-3-1-9(2-4-11)8-15-17(24)23-19(27)29-15/h1-6,8,14H,7,22H2,(H,25,26)(H,23,24,27)/b15-8-.
What are the key properties of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid?
2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 404.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 10363833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).