[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C25H29NO5 — CID 7480870

IUPAC[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)O[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)oc2ccccc12
InChIInChI=1S/C25H29NO5/c1-4-29-16-21-20-12-8-9-13-22(20)31-23(21)25(28)30-18(3)24(27)26-17(2)14-15-19-10-6-5-7-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyMBMKTIOWFCFAFA-ZWKOTPCHSA-N
MW423.51 g/mol
LogP4.65
Rot. Bonds10

About [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7480870) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7480870
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)O[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)oc2ccccc12
InChIInChI=1S/C25H29NO5/c1-4-29-16-21-20-12-8-9-13-22(20)31-23(21)25(28)30-18(3)24(27)26-17(2)14-15-19-10-6-5-7-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyMBMKTIOWFCFAFA-ZWKOTPCHSA-N
XLogP4.65
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8600681
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520011
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988040
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210580
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960990
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2662959
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 7480870) is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)O[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)oc2ccccc12.
What is the InChIKey of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is MBMKTIOWFCFAFA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-29-16-21-20-12-8-9-13-22(20)31-23(21)25(28)30-18(3)24(27)26-17(2)14-15-19-10-6-5-7-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7480870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).