(2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid

C12H13N3O2 — CID 58171068

IUPAC(2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid
SMILESN#C[C@@]1(C[C@H](N)C(=O)O)CNc2ccccc21
InChIInChI=1S/C12H13N3O2/c13-6-12(5-9(14)11(16)17)7-15-10-4-2-1-3-8(10)12/h1-4,9,15H,5,7,14H2,(H,16,17)/t9-,12-/m0/s1
InChIKeyKJAGYACYBHQUNM-CABZTGNLSA-N
MW231.26 g/mol
LogP0.68
Rot. Bonds3

About (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid

(2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid (PubChem CID 58171068) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid
PubChem CID58171068
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name(2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid
SMILESN#C[C@@]1(C[C@H](N)C(=O)O)CNc2ccccc21
InChIInChI=1S/C12H13N3O2/c13-6-12(5-9(14)11(16)17)7-15-10-4-2-1-3-8(10)12/h1-4,9,15H,5,7,14H2,(H,16,17)/t9-,12-/m0/s1
InChIKeyKJAGYACYBHQUNM-CABZTGNLSA-N
XLogP0.68
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid (CID 58171068) is (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid is N#C[C@@]1(C[C@H](N)C(=O)O)CNc2ccccc21.
What is the InChIKey of (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid?
The InChIKey is KJAGYACYBHQUNM-CABZTGNLSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-6-12(5-9(14)11(16)17)7-15-10-4-2-1-3-8(10)12/h1-4,9,15H,5,7,14H2,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid?
(2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid has a molecular weight of 231.26 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3R)-3-cyano-1,2-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 58171068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).