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

C16H22N2O5 — CID 663509

IUPACmethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N2O5/c1-10(2)8-12(15(19)21-3)18-16(20)17-11-4-5-13-14(9-11)23-7-6-22-13/h4-5,9-10,12H,6-8H2,1-3H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyRICMUIQESYWXLF-LBPRGKRZSA-N
MW322.36 g/mol
LogP2.17
Rot. Bonds5

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

methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate (PubChem CID 663509) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate
PubChem CID663509
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N2O5/c1-10(2)8-12(15(19)21-3)18-16(20)17-11-4-5-13-14(9-11)23-7-6-22-13/h4-5,9-10,12H,6-8H2,1-3H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyRICMUIQESYWXLF-LBPRGKRZSA-N
XLogP2.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(S)-2-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682291
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
1-(3-Butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 71457564
1-(3-butoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71459459
(S)-1-(3-(hexyloxy)-4-methoxyphenyl)-3-(1-phenylethyl)urea
CID 71459460
1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 71459464

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate (CID 663509) is methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate?
The InChIKey is RICMUIQESYWXLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(2)8-12(15(19)21-3)18-16(20)17-11-4-5-13-14(9-11)23-7-6-22-13/h4-5,9-10,12H,6-8H2,1-3H3,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate?
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoate has a molecular weight of 322.36 g/mol, XLogP of 2.17, 5 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)-4-methylpentanoate is sourced from PubChem (CID 663509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).