3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid

C14H15NO4S — CID 88675022

IUPAC3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid
SMILESO=C(CCS)OC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4S/c16-13(5-6-20)19-12(14(17)18)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,20H,5-7H2,(H,17,18)
InChIKeyPFTSVAUMUJIFEE-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.03
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid

3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid (PubChem CID 88675022) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid
PubChem CID88675022
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid
SMILESO=C(CCS)OC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4S/c16-13(5-6-20)19-12(14(17)18)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,20H,5-7H2,(H,17,18)
InChIKeyPFTSVAUMUJIFEE-UHFFFAOYSA-N
XLogP2.03
TPSA79.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid
CID 167001010
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
CID 162518738
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid (CID 88675022) is 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid is O=C(CCS)OC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid?
The InChIKey is PFTSVAUMUJIFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-13(5-6-20)19-12(14(17)18)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,20H,5-7H2,(H,17,18).
What are the key properties of 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid?
3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid is sourced from PubChem (CID 88675022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).