2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid

C14H18N2O5 — CID 43631468

IUPAC2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-3-10(14(18)19)15-7-13(17)16-9-4-5-11-12(6-9)21-8-20-11/h4-6,10,15H,2-3,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyDGMYZTGNTITORY-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.20
Rot. Bonds7

About 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid

2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid (PubChem CID 43631468) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
PubChem CID43631468
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-3-10(14(18)19)15-7-13(17)16-9-4-5-11-12(6-9)21-8-20-11/h4-6,10,15H,2-3,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyDGMYZTGNTITORY-UHFFFAOYSA-N
XLogP1.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263590
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918206
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581106
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463651
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid (CID 43631468) is 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid is CCCC(NCC(=O)Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid?
The InChIKey is DGMYZTGNTITORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-10(14(18)19)15-7-13(17)16-9-4-5-11-12(6-9)21-8-20-11/h4-6,10,15H,2-3,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid?
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 43631468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).