3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid

C17H20N2O3S — CID 120519001

IUPAC3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCSCC1
InChIInChI=1S/C17H20N2O3S/c20-16(11-5-7-23-8-6-11)19-15(17(21)22)9-12-10-18-14-4-2-1-3-13(12)14/h1-4,10-11,15,18H,5-9H2,(H,19,20)(H,21,22)
InChIKeyLCHNLKRUKAYNPL-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.42
Rot. Bonds5

About 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid

3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid (PubChem CID 120519001) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
PubChem CID120519001
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCSCC1
InChIInChI=1S/C17H20N2O3S/c20-16(11-5-7-23-8-6-11)19-15(17(21)22)9-12-10-18-14-4-2-1-3-13(12)14/h1-4,10-11,15,18H,5-9H2,(H,19,20)(H,21,22)
InChIKeyLCHNLKRUKAYNPL-UHFFFAOYSA-N
XLogP2.42
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 65465990

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid (CID 120519001) is 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCSCC1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid?
The InChIKey is LCHNLKRUKAYNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-16(11-5-7-23-8-6-11)19-15(17(21)22)9-12-10-18-14-4-2-1-3-13(12)14/h1-4,10-11,15,18H,5-9H2,(H,19,20)(H,21,22).
What are the key properties of 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid?
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid has a molecular weight of 332.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 120519001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).