(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid

C11H13NO5 — CID 66510751

IUPAC(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
SMILESCCOc1cc2c(cc1[C@H](N)C(=O)O)OCO2
InChIInChI=1S/C11H13NO5/c1-2-15-7-4-9-8(16-5-17-9)3-6(7)10(12)11(13)14/h3-4,10H,2,5,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyDXOHZCXDGWRBFY-JTQLQIEISA-N
MW239.23 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid

(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 66510751) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
PubChem CID66510751
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
SMILESCCOc1cc2c(cc1[C@H](N)C(=O)O)OCO2
InChIInChI=1S/C11H13NO5/c1-2-15-7-4-9-8(16-5-17-9)3-6(7)10(12)11(13)14/h3-4,10H,2,5,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyDXOHZCXDGWRBFY-JTQLQIEISA-N
XLogP0.90
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(6-ethoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 66517333
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117486092
2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 64661992
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 679971
ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
CID 6992695
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)oxy]ethanol
CID 170242933
6-ethoxy-1,3-benzodioxole-5-carbonitrile
CID 130132312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid (CID 66510751) is (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid is CCOc1cc2c(cc1[C@H](N)C(=O)O)OCO2.
What is the InChIKey of (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is DXOHZCXDGWRBFY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-15-7-4-9-8(16-5-17-9)3-6(7)10(12)11(13)14/h3-4,10H,2,5,12H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid?
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 239.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 66510751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).