2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid

C12H18N2O5S — CID 123990792

IUPAC2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid
SMILESCCn1c(O)cc(SCCC(=O)NC(C)C(=O)O)c1O
InChIInChI=1S/C12H18N2O5S/c1-3-14-10(16)6-8(11(14)17)20-5-4-9(15)13-7(2)12(18)19/h6-7,16-17H,3-5H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyPOPKAQSRZHZBMH-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.99
Rot. Bonds7

About 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid

2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid (PubChem CID 123990792) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid
PubChem CID123990792
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid
SMILESCCn1c(O)cc(SCCC(=O)NC(C)C(=O)O)c1O
InChIInChI=1S/C12H18N2O5S/c1-3-14-10(16)6-8(11(14)17)20-5-4-9(15)13-7(2)12(18)19/h6-7,16-17H,3-5H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyPOPKAQSRZHZBMH-UHFFFAOYSA-N
XLogP0.99
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
2-[(2-Acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid
CID 54128325
2-Acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
CID 57009433
2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57255987
1-[2,3-Bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57297864
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid (CID 123990792) is 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid is CCn1c(O)cc(SCCC(=O)NC(C)C(=O)O)c1O.
What is the InChIKey of 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is POPKAQSRZHZBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-14-10(16)6-8(11(14)17)20-5-4-9(15)13-7(2)12(18)19/h6-7,16-17H,3-5H2,1-2H3,(H,13,15)(H,18,19).
What are the key properties of 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid?
2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 123990792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).