[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C22H24ClNO5 — CID 7133453

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO5/c1-13(2)21(15-4-7-17(23)8-5-15)22(26)27-11-20(25)24-14(3)16-6-9-18-19(10-16)29-12-28-18/h4-10,13-14,21H,11-12H2,1-3H3,(H,24,25)/t14-,21-/m0/s1
InChIKeyKBINDHPDALBWCG-QKKBWIMNSA-N
MW417.89 g/mol
LogP4.23
Rot. Bonds7

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133453) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133453
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO5/c1-13(2)21(15-4-7-17(23)8-5-15)22(26)27-11-20(25)24-14(3)16-6-9-18-19(10-16)29-12-28-18/h4-10,13-14,21H,11-12H2,1-3H3,(H,24,25)/t14-,21-/m0/s1
InChIKeyKBINDHPDALBWCG-QKKBWIMNSA-N
XLogP4.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555797
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133453) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is KBINDHPDALBWCG-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-13(2)21(15-4-7-17(23)8-5-15)22(26)27-11-20(25)24-14(3)16-6-9-18-19(10-16)29-12-28-18/h4-10,13-14,21H,11-12H2,1-3H3,(H,24,25)/t14-,21-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 417.89 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).