(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid

C15H14F2N2O4 — CID 59075840

IUPAC(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid
SMILESNC(C(=O)O)/C(F)=C(\F)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14F2N2O4/c16-10(11(17)12(18)15(22)23)6-3-7-19-13(20)8-4-1-2-5-9(8)14(19)21/h1-2,4-5,12H,3,6-7,18H2,(H,22,23)/b11-10+
InChIKeyHNMITJQFWLADOU-ZHACJKMWSA-N
MW324.28 g/mol
LogP1.63
Rot. Bonds6

About (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid

(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid (PubChem CID 59075840) has the molecular formula C15H14F2N2O4 and a molecular weight of 324.28 g/mol. Its IUPAC name is (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid
PubChem CID59075840
Molecular FormulaC15H14F2N2O4
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid
SMILESNC(C(=O)O)/C(F)=C(\F)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14F2N2O4/c16-10(11(17)12(18)15(22)23)6-3-7-19-13(20)8-4-1-2-5-9(8)14(19)21/h1-2,4-5,12H,3,6-7,18H2,(H,22,23)/b11-10+
InChIKeyHNMITJQFWLADOU-ZHACJKMWSA-N
XLogP1.63
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.63
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

(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
CID 162258829
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid
CID 59075845
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
N-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]formamide
CID 56766373
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid?
The IUPAC name of (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid (CID 59075840) is (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid.
What is the SMILES notation for (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid?
The canonical SMILES for (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid is NC(C(=O)O)/C(F)=C(\F)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid?
The InChIKey is HNMITJQFWLADOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H14F2N2O4/c16-10(11(17)12(18)15(22)23)6-3-7-19-13(20)8-4-1-2-5-9(8)14(19)21/h1-2,4-5,12H,3,6-7,18H2,(H,22,23)/b11-10+.
What are the key properties of (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid?
(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid has a molecular weight of 324.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid is sourced from PubChem (CID 59075840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).