(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid

C14H17NO6 — CID 107834218

IUPAC(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
SMILESO=C(CCc1ccc2c(c1)OCO2)NCC[C@H](O)C(=O)O
InChIInChI=1S/C14H17NO6/c16-10(14(18)19)5-6-15-13(17)4-2-9-1-3-11-12(7-9)21-8-20-11/h1,3,7,10,16H,2,4-6,8H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyYLMUEZJPMVINLV-JTQLQIEISA-N
MW295.29 g/mol
LogP0.30
Rot. Bonds7

About (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid

(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 107834218) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
PubChem CID107834218
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
SMILESO=C(CCc1ccc2c(c1)OCO2)NCC[C@H](O)C(=O)O
InChIInChI=1S/C14H17NO6/c16-10(14(18)19)5-6-15-13(17)4-2-9-1-3-11-12(7-9)21-8-20-11/h1,3,7,10,16H,2,4-6,8H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyYLMUEZJPMVINLV-JTQLQIEISA-N
XLogP0.30
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 91954466
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 42896409
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
CID 46657659
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid (CID 107834218) is (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid is O=C(CCc1ccc2c(c1)OCO2)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is YLMUEZJPMVINLV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO6/c16-10(14(18)19)5-6-15-13(17)4-2-9-1-3-11-12(7-9)21-8-20-11/h1,3,7,10,16H,2,4-6,8H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid?
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).