(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid

C20H22N2O4 — CID 129369187

IUPAC(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)CC2(CCCCC2)C1=O
InChIInChI=1S/C20H22N2O4/c23-17-11-20(8-4-1-5-9-20)19(26)22(17)16(18(24)25)10-13-12-21-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,21H,1,4-5,8-11H2,(H,24,25)/t16-/m0/s1
InChIKeyAZHNRNDAGGTKOJ-INIZCTEOSA-N
MW354.41 g/mol
LogP2.87
Rot. Bonds4

About (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 129369187) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid
PubChem CID129369187
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)CC2(CCCCC2)C1=O
InChIInChI=1S/C20H22N2O4/c23-17-11-20(8-4-1-5-9-20)19(26)22(17)16(18(24)25)10-13-12-21-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,21H,1,4-5,8-11H2,(H,24,25)/t16-/m0/s1
InChIKeyAZHNRNDAGGTKOJ-INIZCTEOSA-N
XLogP2.87
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369185
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710
2-(2-azaspiro[3.3]heptan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 79690006
3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 79690015
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid
CID 3746850
(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174607016
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
CID 79690011
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 7120553
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid (CID 129369187) is (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)CC2(CCCCC2)C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AZHNRNDAGGTKOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-17-11-20(8-4-1-5-9-20)19(26)22(17)16(18(24)25)10-13-12-21-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,21H,1,4-5,8-11H2,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 129369187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).