(Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid

C14H16FNO4 — CID 54689306

IUPAC(Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(C)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-9(2)16(13(18)7-12(17)14(19)20)8-10-3-5-11(15)6-4-10/h3-7,9,17H,8H2,1-2H3,(H,19,20)/b12-7-
InChIKeyRVJYFFZCLWGTGR-GHXNOFRVSA-N
MW281.28 g/mol
LogP2.09
Rot. Bonds5

About (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689306) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689306
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(C)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-9(2)16(13(18)7-12(17)14(19)20)8-10-3-5-11(15)6-4-10/h3-7,9,17H,8H2,1-2H3,(H,19,20)/b12-7-
InChIKeyRVJYFFZCLWGTGR-GHXNOFRVSA-N
XLogP2.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4-(benzylamino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54677565
3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
(Z)-4-[(3-fluoro-4-methyl-phenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730623
3-(Benzyl(methyl)carbamoyl)prop-2-enoic acid
CID 5934581
2-Hydroxy-3-(3-methyl-benzylcarbamoyl)-acrylic acid
CID 54689365
3-(4-Fluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689366
2-Hydroxy-3-(2-methyl-benzylcarbamoyl)-acrylic acid
CID 54689363
2-Hydroxy-3-(4-methyl-benzylcarbamoyl)-acrylic acid
CID 54689369
2-Hydroxy-3-(4-trifluoromethyl-benzylcarbamoyl)-acrylic acid
CID 54689370
3-[1-(4-Fluoro-phenyl)-ethylcarbamoyl]-2-hydroxy-acrylic acid
CID 54689374
3-(3,5-Difluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689377
(Z)-4-[(2-fluorophenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730617

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689306) is (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid is CC(C)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is RVJYFFZCLWGTGR-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-9(2)16(13(18)7-12(17)14(19)20)8-10-3-5-11(15)6-4-10/h3-7,9,17H,8H2,1-2H3,(H,19,20)/b12-7-.
What are the key properties of (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).