2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid

C14H19NO4 — CID 61499320

IUPAC2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)NC(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(15-10(2)14(16)17)3-4-11-5-6-12-13(7-11)19-8-18-12/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFJCNOHSEMAGBHD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid

2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid (PubChem CID 61499320) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
PubChem CID61499320
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)NC(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(15-10(2)14(16)17)3-4-11-5-6-12-13(7-11)19-8-18-12/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFJCNOHSEMAGBHD-UHFFFAOYSA-N
XLogP1.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid
CID 131886135
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid (CID 61499320) is 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid is CC(CCc1ccc2c(c1)OCO2)NC(C)C(=O)O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid?
The InChIKey is FJCNOHSEMAGBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(15-10(2)14(16)17)3-4-11-5-6-12-13(7-11)19-8-18-12/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid?
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid is sourced from PubChem (CID 61499320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).