[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate

C21H20ClNO5 — CID 9492350

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H20ClNO5/c1-13(19-11-15-5-3-4-6-18(15)28-19)23-20(24)12-26-21(25)14(2)27-17-9-7-16(22)8-10-17/h3-11,13-14H,12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyTZUIFLFDKGZHGS-KBPBESRZSA-N
MW401.85 g/mol
LogP4.27
Rot. Bonds7

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate (PubChem CID 9492350) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
PubChem CID9492350
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H20ClNO5/c1-13(19-11-15-5-3-4-6-18(15)28-19)23-20(24)12-26-21(25)14(2)27-17-9-7-16(22)8-10-17/h3-11,13-14H,12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyTZUIFLFDKGZHGS-KBPBESRZSA-N
XLogP4.27
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate with MolForge

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Related Compounds

2-[(Z)-[amino-(4-chlorophenyl)methylidene]amino]oxy-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 18268262
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286406
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664503
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(3-chlorophenoxy)acetamide
CID 9013193
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868247
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,5-dichlorophenoxy)acetamide
CID 8578495
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 9365848
4-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethoxy]benzamide
CID 8566320
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 9366357
(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide
CID 9367367

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate (CID 9492350) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The InChIKey is TZUIFLFDKGZHGS-KBPBESRZSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-13(19-11-15-5-3-4-6-18(15)28-19)23-20(24)12-26-21(25)14(2)27-17-9-7-16(22)8-10-17/h3-11,13-14H,12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate has a molecular weight of 401.85 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 9492350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).