methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate

C16H22N2O5 — CID 4313708

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-10(2)6-12(15(19)21-3)18-16(20)17-8-11-4-5-13-14(7-11)23-9-22-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyIGVNEPFJSFFLHT-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate

methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate (PubChem CID 4313708) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
PubChem CID4313708
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-10(2)6-12(15(19)21-3)18-16(20)17-8-11-4-5-13-14(7-11)23-9-22-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyIGVNEPFJSFFLHT-UHFFFAOYSA-N
XLogP1.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
CID 8559500
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate (CID 4313708) is methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate?
The InChIKey is IGVNEPFJSFFLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(2)6-12(15(19)21-3)18-16(20)17-8-11-4-5-13-14(7-11)23-9-22-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,17,18,20).
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate?
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate has a molecular weight of 322.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 4313708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).