(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate

C7H10N2O4S — CID 57140759

IUPAC(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)On1c(O)ccc1O
InChIInChI=1S/C7H10N2O4S/c8-4(3-14)7(12)13-9-5(10)1-2-6(9)11/h1-2,4,10-11,14H,3,8H2/t4-/m0/s1
InChIKeyCCYUUWTTYROBLZ-BYPYZUCNSA-N
MW218.23 g/mol
LogP-0.89
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate

(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 57140759) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate
PubChem CID57140759
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)On1c(O)ccc1O
InChIInChI=1S/C7H10N2O4S/c8-4(3-14)7(12)13-9-5(10)1-2-6(9)11/h1-2,4,10-11,14H,3,8H2/t4-/m0/s1
InChIKeyCCYUUWTTYROBLZ-BYPYZUCNSA-N
XLogP-0.89
TPSA97.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2S)-2-amino-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53665213
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
(2,5-Dihydroxypyrrol-1-yl) 3-sulfanylidenepropanoate
CID 53765166
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
(2R)-2-amino-3-(2,5-dihydroxypyrrol-1-yl)sulfanylpropanoic acid
CID 53878053

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate (CID 57140759) is (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate is N[C@@H](CS)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is CCYUUWTTYROBLZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10N2O4S/c8-4(3-14)7(12)13-9-5(10)1-2-6(9)11/h1-2,4,10-11,14H,3,8H2/t4-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate?
(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 218.23 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 57140759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).