2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid

C15H21NO4 — CID 65062499

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c1-4-10(2)16(8-15(17)18)11(3)12-5-6-13-14(7-12)20-9-19-13/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyKBGHPBIEMACWOV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.66
Rot. Bonds6

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

2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid (PubChem CID 65062499) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
PubChem CID65062499
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c1-4-10(2)16(8-15(17)18)11(3)12-5-6-13-14(7-12)20-9-19-13/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyKBGHPBIEMACWOV-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid
CID 65057440
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid (CID 65062499) is 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid?
The InChIKey is KBGHPBIEMACWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-10(2)16(8-15(17)18)11(3)12-5-6-13-14(7-12)20-9-19-13/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid?
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 65062499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).