methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate

C17H24N2O5 — CID 95782828

IUPACmethyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CNC(=O)Nc1ccc2c(c1)OCCO2)CC(C)C
InChIInChI=1S/C17H24N2O5/c1-11(2)8-12(16(20)22-3)10-18-17(21)19-13-4-5-14-15(9-13)24-7-6-23-14/h4-5,9,11-12H,6-8,10H2,1-3H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyIBKYZUIHLFQICK-LBPRGKRZSA-N
MW336.39 g/mol
LogP2.41
Rot. Bonds6

About methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate

methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate (PubChem CID 95782828) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
PubChem CID95782828
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CNC(=O)Nc1ccc2c(c1)OCCO2)CC(C)C
InChIInChI=1S/C17H24N2O5/c1-11(2)8-12(16(20)22-3)10-18-17(21)19-13-4-5-14-15(9-13)24-7-6-23-14/h4-5,9,11-12H,6-8,10H2,1-3H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyIBKYZUIHLFQICK-LBPRGKRZSA-N
XLogP2.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methyl-2-morpholin-4-ylpentyl)urea
CID 55520723
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 25323299
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate (CID 95782828) is methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate is COC(=O)[C@H](CNC(=O)Nc1ccc2c(c1)OCCO2)CC(C)C.
What is the InChIKey of methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate?
The InChIKey is IBKYZUIHLFQICK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-11(2)8-12(16(20)22-3)10-18-17(21)19-13-4-5-14-15(9-13)24-7-6-23-14/h4-5,9,11-12H,6-8,10H2,1-3H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate?
methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate has a molecular weight of 336.39 g/mol, XLogP of 2.41, 6 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)methyl]-4-methylpentanoate is sourced from PubChem (CID 95782828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).