(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid

C10H15NO4S — CID 14036353

IUPAC(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCOC1=C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C10H15NO4S/c1-6(5-16)9(12)11-4-7(15-2)3-8(11)10(13)14/h3,6,8,16H,4-5H2,1-2H3,(H,13,14)/t6?,8-/m0/s1
InChIKeyXKSAFDJCXPUULT-XDKWHASVSA-N
MW245.30 g/mol
LogP0.38
Rot. Bonds4

About (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid

(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 14036353) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID14036353
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCOC1=C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C10H15NO4S/c1-6(5-16)9(12)11-4-7(15-2)3-8(11)10(13)14/h3,6,8,16H,4-5H2,1-2H3,(H,13,14)/t6?,8-/m0/s1
InChIKeyXKSAFDJCXPUULT-XDKWHASVSA-N
XLogP0.38
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid (CID 14036353) is (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid is COC1=C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1.
What is the InChIKey of (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is XKSAFDJCXPUULT-XDKWHASVSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-6(5-16)9(12)11-4-7(15-2)3-8(11)10(13)14/h3,6,8,16H,4-5H2,1-2H3,(H,13,14)/t6?,8-/m0/s1.
What are the key properties of (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 14036353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).