(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid

C12H14N2O3 — CID 86739477

IUPAC(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid
SMILESN[C@H](C=O)CN1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-9(7-15)6-14-10-4-2-1-3-8(10)5-11(14)12(16)17/h1-4,7,9,11H,5-6,13H2,(H,16,17)/t9-,11-/m0/s1
InChIKeyFSXNRGDJBGPEPQ-ONGXEEELSA-N
MW234.26 g/mol
LogP0.03
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 86739477) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID86739477
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid
SMILESN[C@H](C=O)CN1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-9(7-15)6-14-10-4-2-1-3-8(10)5-11(14)12(16)17/h1-4,7,9,11H,5-6,13H2,(H,16,17)/t9-,11-/m0/s1
InChIKeyFSXNRGDJBGPEPQ-ONGXEEELSA-N
XLogP0.03
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxy-2-hydroxypropyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566995
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid
CID 70387717
1-(3-fluoropropyl)-2,3-dihydroindole-2-carboxylic acid
CID 81113053
1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 130684080
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566836
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
1-(2-morpholin-4-ylethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566919
1-[3-oxo-3-(propan-2-ylamino)propyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566903
1-(2-propoxyethyl)-2,3-dihydroindole-2-carboxylic acid
CID 106454785
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid (CID 86739477) is (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid is N[C@H](C=O)CN1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FSXNRGDJBGPEPQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-9(7-15)6-14-10-4-2-1-3-8(10)5-11(14)12(16)17/h1-4,7,9,11H,5-6,13H2,(H,16,17)/t9-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 86739477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).