5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid

C17H18N2O7S — CID 22986075

IUPAC5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)N(C(C)=O)C1
InChIInChI=1S/C17H18N2O7S/c1-8(20)19-7-13(27-9(2)21)6-14(19)15(22)18-12-4-10(16(23)24)3-11(5-12)17(25)26/h3-5,13-14H,6-7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeySBNWUJLJFQCXMS-KBPBESRZSA-N
MW394.41 g/mol
LogP1.29
Rot. Bonds5

About 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 22986075) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID22986075
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)N(C(C)=O)C1
InChIInChI=1S/C17H18N2O7S/c1-8(20)19-7-13(27-9(2)21)6-14(19)15(22)18-12-4-10(16(23)24)3-11(5-12)17(25)26/h3-5,13-14H,6-7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeySBNWUJLJFQCXMS-KBPBESRZSA-N
XLogP1.29
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 22986075) is 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid is CC(=O)S[C@H]1C[C@@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)N(C(C)=O)C1.
What is the InChIKey of 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is SBNWUJLJFQCXMS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-8(20)19-7-13(27-9(2)21)6-14(19)15(22)18-12-4-10(16(23)24)3-11(5-12)17(25)26/h3-5,13-14H,6-7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 394.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22986075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).