(2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid

C11H12N2O4 — CID 58171114

IUPAC(2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid
SMILESN[C@@H](C[C@@]12OOC1Nc1ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O4/c12-7(9(14)15)5-11-6-3-1-2-4-8(6)13-10(11)16-17-11/h1-4,7,10,13H,5,12H2,(H,14,15)/t7-,10?,11-/m0/s1
InChIKeyWNZKOSYSOZXMNW-HXZFARDUSA-N
MW236.23 g/mol
LogP0.40
Rot. Bonds3

About (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid

(2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid (PubChem CID 58171114) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid
PubChem CID58171114
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid
SMILESN[C@@H](C[C@@]12OOC1Nc1ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O4/c12-7(9(14)15)5-11-6-3-1-2-4-8(6)13-10(11)16-17-11/h1-4,7,10,13H,5,12H2,(H,14,15)/t7-,10?,11-/m0/s1
InChIKeyWNZKOSYSOZXMNW-HXZFARDUSA-N
XLogP0.40
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid (CID 58171114) is (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid is N[C@@H](C[C@@]12OOC1Nc1ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid?
The InChIKey is WNZKOSYSOZXMNW-HXZFARDUSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11-6-3-1-2-4-8(6)13-10(11)16-17-11/h1-4,7,10,13H,5,12H2,(H,14,15)/t7-,10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid?
(2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(7bS)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]propanoic acid is sourced from PubChem (CID 58171114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).