3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid

C12H13NO3S — CID 82776961

IUPAC3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CC(O)CSc1cc2ccccc2[nH]1
InChIInChI=1S/C12H13NO3S/c14-9(6-12(15)16)7-17-11-5-8-3-1-2-4-10(8)13-11/h1-5,9,13-14H,6-7H2,(H,15,16)
InChIKeyXGTCOCUAENULHI-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.10
Rot. Bonds5

About 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid

3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid (PubChem CID 82776961) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid
PubChem CID82776961
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CC(O)CSc1cc2ccccc2[nH]1
InChIInChI=1S/C12H13NO3S/c14-9(6-12(15)16)7-17-11-5-8-3-1-2-4-10(8)13-11/h1-5,9,13-14H,6-7H2,(H,15,16)
InChIKeyXGTCOCUAENULHI-UHFFFAOYSA-N
XLogP2.10
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-3-(1H-indol-2-ylsulfanyl)propan-2-ol
CID 14735591
methyl 2-(1H-indol-2-ylsulfanyl)acetate
CID 10727704
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714511
3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
CID 102765934
1-cyclohexyl-2-(1H-indol-2-ylsulfanyl)ethanone
CID 104752329
(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
CID 69296115
1-[2-(1H-indol-2-ylsulfanyl)phenyl]propan-1-one
CID 115994771
4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid
CID 19046720
3-hydroxy-4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]butanoic acid
CID 11303467
3-[(2-oxo-1H-quinolin-3-yl)methylamino]-3-phenylpropanoic acid
CID 166226957
(3S)-3-(1H-indol-2-yl)-1,3-diphenylpropan-1-one
CID 50901499

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid (CID 82776961) is 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid is O=C(O)CC(O)CSc1cc2ccccc2[nH]1.
What is the InChIKey of 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid?
The InChIKey is XGTCOCUAENULHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-9(6-12(15)16)7-17-11-5-8-3-1-2-4-10(8)13-11/h1-5,9,13-14H,6-7H2,(H,15,16).
What are the key properties of 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid?
3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 82776961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).