(2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate

C9H12N2O5S — CID 90935387

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
SMILESCC(S)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H12N2O5S/c1-5(17)9(15)10-4-8(14)16-11-6(12)2-3-7(11)13/h2-3,5,12-13,17H,4H2,1H3,(H,10,15)
InChIKeySAUWUENBPOHKAM-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.71
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate (PubChem CID 90935387) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
PubChem CID90935387
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
SMILESCC(S)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H12N2O5S/c1-5(17)9(15)10-4-8(14)16-11-6(12)2-3-7(11)13/h2-3,5,12-13,17H,4H2,1H3,(H,10,15)
InChIKeySAUWUENBPOHKAM-UHFFFAOYSA-N
XLogP-0.71
TPSA100.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.71
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

(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-bromoacetyl)amino]propanoate
CID 53685413
(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate (CID 90935387) is (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate is CC(S)C(=O)NCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate?
The InChIKey is SAUWUENBPOHKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-5(17)9(15)10-4-8(14)16-11-6(12)2-3-7(11)13/h2-3,5,12-13,17H,4H2,1H3,(H,10,15).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate has a molecular weight of 260.27 g/mol, XLogP of -0.71, 4 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) 2-(2-sulfanylpropanoylamino)acetate is sourced from PubChem (CID 90935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).