[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C22H24N2O6 — CID 7883662

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-3-14(2)16-6-4-5-7-17(16)24-20(25)12-28-21(26)11-23-22(27)15-8-9-18-19(10-15)30-13-29-18/h4-10,14H,3,11-13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyLHSUJWLRWWYLPQ-AWEZNQCLSA-N
MW412.44 g/mol
LogP2.84
Rot. Bonds8

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883662) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883662
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-3-14(2)16-6-4-5-7-17(16)24-20(25)12-28-21(26)11-23-22(27)15-8-9-18-19(10-15)30-13-29-18/h4-10,14H,3,11-13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyLHSUJWLRWWYLPQ-AWEZNQCLSA-N
XLogP2.84
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate with MolForge

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2478518
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
CID 7889644
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883655
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882709
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270550
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883662) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is LHSUJWLRWWYLPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-14(2)16-6-4-5-7-17(16)24-20(25)12-28-21(26)11-23-22(27)15-8-9-18-19(10-15)30-13-29-18/h4-10,14H,3,11-13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 412.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).