(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid

C16H17FN2O4 — CID 59075845

IUPAC(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid
SMILESCN[C@@H](/C=C(\F)CCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H17FN2O4/c1-18-13(16(22)23)9-10(17)5-4-8-19-14(20)11-6-2-3-7-12(11)15(19)21/h2-3,6-7,9,13,18H,4-5,8H2,1H3,(H,22,23)/b10-9-/t13-/m0/s1
InChIKeyPYDAWTHYNOVAFM-XPSMFNQNSA-N
MW320.32 g/mol
LogP1.59
Rot. Bonds7

About (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid

(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid (PubChem CID 59075845) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid.

Molecular Properties

Compound Name(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid
PubChem CID59075845
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid
SMILESCN[C@@H](/C=C(\F)CCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H17FN2O4/c1-18-13(16(22)23)9-10(17)5-4-8-19-14(20)11-6-2-3-7-12(11)15(19)21/h2-3,6-7,9,13,18H,4-5,8H2,1H3,(H,22,23)/b10-9-/t13-/m0/s1
InChIKeyPYDAWTHYNOVAFM-XPSMFNQNSA-N
XLogP1.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid
CID 59075840
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]formamide
CID 56766373
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
CID 15833092
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
CID 162258829
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid?
The IUPAC name of (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid (CID 59075845) is (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid.
What is the SMILES notation for (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid?
The canonical SMILES for (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid is CN[C@@H](/C=C(\F)CCCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid?
The InChIKey is PYDAWTHYNOVAFM-XPSMFNQNSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-18-13(16(22)23)9-10(17)5-4-8-19-14(20)11-6-2-3-7-12(11)15(19)21/h2-3,6-7,9,13,18H,4-5,8H2,1H3,(H,22,23)/b10-9-/t13-/m0/s1.
What are the key properties of (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid?
(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid is sourced from PubChem (CID 59075845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).