(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid

C9H13NO4S — CID 90797962

IUPAC(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H13NO4S/c1-15-5-4-6(9(13)14)10-7(11)2-3-8(10)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyRTLJHWQGSIJGFD-LURJTMIESA-N
MW231.27 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid

(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid (PubChem CID 90797962) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid
PubChem CID90797962
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H13NO4S/c1-15-5-4-6(9(13)14)10-7(11)2-3-8(10)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyRTLJHWQGSIJGFD-LURJTMIESA-N
XLogP1.28
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
Disulfanyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53667797
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid (CID 90797962) is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is RTLJHWQGSIJGFD-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO4S/c1-15-5-4-6(9(13)14)10-7(11)2-3-8(10)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid?
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 90797962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).