1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate

C24H32FNO5 — CID 118867185

IUPAC1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@H](COC(=O)C(CC=C)CC(=O)OCC(C)C)c1ccc(F)cc1
InChIInChI=1S/C24H32FNO5/c1-5-7-9-22(27)26-21(18-10-12-20(25)13-11-18)16-31-24(29)19(8-6-2)14-23(28)30-15-17(3)4/h5-6,10-13,17,19,21H,1-2,7-9,14-16H2,3-4H3,(H,26,27)/t19?,21-/m1/s1
InChIKeyVIMGJMCCIYZNQX-VGAJERRHSA-N
MW433.52 g/mol
LogP4.27
Rot. Bonds14

About 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate

1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate (PubChem CID 118867185) has the molecular formula C24H32FNO5 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
PubChem CID118867185
Molecular FormulaC24H32FNO5
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@H](COC(=O)C(CC=C)CC(=O)OCC(C)C)c1ccc(F)cc1
InChIInChI=1S/C24H32FNO5/c1-5-7-9-22(27)26-21(18-10-12-20(25)13-11-18)16-31-24(29)19(8-6-2)14-23(28)30-15-17(3)4/h5-6,10-13,17,19,21H,1-2,7-9,14-16H2,3-4H3,(H,26,27)/t19?,21-/m1/s1
InChIKeyVIMGJMCCIYZNQX-VGAJERRHSA-N
XLogP4.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
CID 118867349
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 67310391
[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867030
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867115
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
CID 118867325
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
CID 135739040
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylhex-5-enoate
CID 6605688
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate?
The IUPAC name of 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate (CID 118867185) is 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate.
What is the SMILES notation for 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate?
The canonical SMILES for 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate is C=CCCC(=O)N[C@H](COC(=O)C(CC=C)CC(=O)OCC(C)C)c1ccc(F)cc1.
What is the InChIKey of 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate?
The InChIKey is VIMGJMCCIYZNQX-VGAJERRHSA-N. The full InChI is InChI=1S/C24H32FNO5/c1-5-7-9-22(27)26-21(18-10-12-20(25)13-11-18)16-31-24(29)19(8-6-2)14-23(28)30-15-17(3)4/h5-6,10-13,17,19,21H,1-2,7-9,14-16H2,3-4H3,(H,26,27)/t19?,21-/m1/s1.
What are the key properties of 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate?
1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate has a molecular weight of 433.52 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate is sourced from PubChem (CID 118867185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).