2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid

C15H21NO4 — CID 136550093

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c1-10(2)6-12(15(17)18)16(3)8-11-4-5-13-14(7-11)20-9-19-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyUOJRBZWKQQRGGG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.35
Rot. Bonds6

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid (PubChem CID 136550093) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
PubChem CID136550093
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c1-10(2)6-12(15(17)18)16(3)8-11-4-5-13-14(7-11)20-9-19-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyUOJRBZWKQQRGGG-UHFFFAOYSA-N
XLogP2.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
CID 54010435
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 8747887
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 34710973

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid (CID 136550093) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid?
The InChIKey is UOJRBZWKQQRGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)6-12(15(17)18)16(3)8-11-4-5-13-14(7-11)20-9-19-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 136550093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).