methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate

C15H20N2O5 — CID 664597

IUPACmethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C15H20N2O5/c1-9(2)13(14(18)20-3)17-15(19)16-10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8-9,13H,6-7H2,1-3H3,(H2,16,17,19)/t13-/m0/s1
InChIKeySENAJFYSYBCLRB-ZDUSSCGKSA-N
MW308.33 g/mol
LogP1.78
Rot. Bonds4

About methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate

methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate (PubChem CID 664597) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate
PubChem CID664597
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C15H20N2O5/c1-9(2)13(14(18)20-3)17-15(19)16-10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8-9,13H,6-7H2,1-3H3,(H2,16,17,19)/t13-/m0/s1
InChIKeySENAJFYSYBCLRB-ZDUSSCGKSA-N
XLogP1.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2009112
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2016178
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 4430991
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4591414
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644
N-Cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 7584944
(S)-2-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682291
N-(tert-Butylcarbamoyl-methyl)-N-cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 24792459
3-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-propionic acid methyl ester
CID 646626
1-Cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 844261
(S)-1-(4-methoxy-3-((4-methylpentyl)oxy)phenyl)-3-(1-phenylethyl)urea
CID 57384050

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate (CID 664597) is methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate?
The InChIKey is SENAJFYSYBCLRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)13(14(18)20-3)17-15(19)16-10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8-9,13H,6-7H2,1-3H3,(H2,16,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate?
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate has a molecular weight of 308.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 664597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).