3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid

C22H21N3O4S — CID 91821513

IUPAC3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid
SMILESO=C(CCCn1sc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H21N3O4S/c26-20(10-5-11-25-21(27)16-7-2-4-9-19(16)30-25)24-18(22(28)29)12-14-13-23-17-8-3-1-6-15(14)17/h1-4,6-9,13,18,23H,5,10-12H2,(H,24,26)(H,28,29)
InChIKeyKWBWGGDPKRRIIR-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.14
Rot. Bonds8

About 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid

3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid (PubChem CID 91821513) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid
PubChem CID91821513
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid
SMILESO=C(CCCn1sc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H21N3O4S/c26-20(10-5-11-25-21(27)16-7-2-4-9-19(16)30-25)24-18(22(28)29)12-14-13-23-17-8-3-1-6-15(14)17/h1-4,6-9,13,18,23H,5,10-12H2,(H,24,26)(H,28,29)
InChIKeyKWBWGGDPKRRIIR-UHFFFAOYSA-N
XLogP3.14
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid (CID 91821513) is 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid is O=C(CCCn1sc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid?
The InChIKey is KWBWGGDPKRRIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-20(10-5-11-25-21(27)16-7-2-4-9-19(16)30-25)24-18(22(28)29)12-14-13-23-17-8-3-1-6-15(14)17/h1-4,6-9,13,18,23H,5,10-12H2,(H,24,26)(H,28,29).
What are the key properties of 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid has a molecular weight of 423.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 91821513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).