[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C25H24N2O7 — CID 55925612

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCC1COc2ccccc2O1
InChIInChI=1S/C25H24N2O7/c28-23(26-14-18-15-32-20-9-4-5-10-21(20)34-18)16-33-25(30)19(13-17-7-2-1-3-8-17)27-24(29)22-11-6-12-31-22/h1-12,18-19H,13-16H2,(H,26,28)(H,27,29)/t18?,19-/m0/s1
InChIKeyUOPWOGHDJFVMGG-GGYWPGCISA-N
MW464.47 g/mol
LogP2.12
Rot. Bonds9

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 55925612) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID55925612
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCC1COc2ccccc2O1
InChIInChI=1S/C25H24N2O7/c28-23(26-14-18-15-32-20-9-4-5-10-21(20)34-18)16-33-25(30)19(13-17-7-2-1-3-8-17)27-24(29)22-11-6-12-31-22/h1-12,18-19H,13-16H2,(H,26,28)(H,27,29)/t18?,19-/m0/s1
InChIKeyUOPWOGHDJFVMGG-GGYWPGCISA-N
XLogP2.12
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7858566
N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 38213779
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55332219
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55926961
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
N-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 2197267
2-benzhydryloxy-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55359889

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 55925612) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is UOPWOGHDJFVMGG-GGYWPGCISA-N. The full InChI is InChI=1S/C25H24N2O7/c28-23(26-14-18-15-32-20-9-4-5-10-21(20)34-18)16-33-25(30)19(13-17-7-2-1-3-8-17)27-24(29)22-11-6-12-31-22/h1-12,18-19H,13-16H2,(H,26,28)(H,27,29)/t18?,19-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 464.47 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 55925612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).