(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate

C10H14N2O5S — CID 90694423

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C10H14N2O5S/c1-18-5-4-7(11-6-13)10(16)17-12-8(14)2-3-9(12)15/h2-3,6-7,14-15H,4-5H2,1H3,(H,11,13)/t7-/m0/s1
InChIKeyFGGHXAHQIXTCPB-ZETCQYMHSA-N
MW274.30 g/mol
LogP-0.28
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate (PubChem CID 90694423) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
PubChem CID90694423
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C10H14N2O5S/c1-18-5-4-7(11-6-13)10(16)17-12-8(14)2-3-9(12)15/h2-3,6-7,14-15H,4-5H2,1H3,(H,11,13)/t7-/m0/s1
InChIKeyFGGHXAHQIXTCPB-ZETCQYMHSA-N
XLogP-0.28
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate (CID 90694423) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate is CSCC[C@H](NC=O)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate?
The InChIKey is FGGHXAHQIXTCPB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-18-5-4-7(11-6-13)10(16)17-12-8(14)2-3-9(12)15/h2-3,6-7,14-15H,4-5H2,1H3,(H,11,13)/t7-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate has a molecular weight of 274.30 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 90694423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).