(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate

C106H129N7O30S8 — CID 158316848

IUPAC(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate
SMILESCC(=O)CC(CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)CC(CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@@H](CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@@H](CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@H](CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@H](CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)Nc1ccc(OC(=O)CCCCC2CCSS2)cc1
InChIInChI=1S/3C16H19NO5S.C16H21NO3S2.3C14H17NO4S/c3*1-10(18)8-13(9-23-12(3)20)16(21)22-15-6-4-14(5-7-15)17-11(2)19;1-12(18)17-13-6-8-14(9-7-13)20-16(19)5-3-2-4-15-10-11-21-22-15;3*1-9(16)7-11(8-20)14(18)19-13-5-3-12(4-6-13)15-10(2)17/h3*4-7,13H,8-9H2,1-3H3,(H,17,19);6-9,15H,2-5,10-11H2,1H3,(H,17,18);3*3-6,11,20H,7-8H2,1-2H3,(H,15,17)/t2*13-;;;2*11-;/m10..10./s1
InChIKeyGOJAQZBCMMHYBK-GDYKNHBVSA-N
MW2237.75 g/mol
LogP17.77
Rot. Bonds46

About (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate

(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate (PubChem CID 158316848) has the molecular formula C106H129N7O30S8 and a molecular weight of 2237.75 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate
PubChem CID158316848
Molecular FormulaC106H129N7O30S8
Molecular Weight2237.75 g/mol
Exact Mass2235.65
IUPAC Name(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate
SMILESCC(=O)CC(CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)CC(CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@@H](CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@@H](CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@H](CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@H](CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)Nc1ccc(OC(=O)CCCCC2CCSS2)cc1
InChIInChI=1S/3C16H19NO5S.C16H21NO3S2.3C14H17NO4S/c3*1-10(18)8-13(9-23-12(3)20)16(21)22-15-6-4-14(5-7-15)17-11(2)19;1-12(18)17-13-6-8-14(9-7-13)20-16(19)5-3-2-4-15-10-11-21-22-15;3*1-9(16)7-11(8-20)14(18)19-13-5-3-12(4-6-13)15-10(2)17/h3*4-7,13H,8-9H2,1-3H3,(H,17,19);6-9,15H,2-5,10-11H2,1H3,(H,17,18);3*3-6,11,20H,7-8H2,1-2H3,(H,15,17)/t2*13-;;;2*11-;/m10..10./s1
InChIKeyGOJAQZBCMMHYBK-GDYKNHBVSA-N
XLogP17.77
TPSA541.43 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds46
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002237.75
LogP ≤ 517.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate?
The IUPAC name of (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate (CID 158316848) is (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate.
What is the SMILES notation for (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate?
The canonical SMILES for (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate is CC(=O)CC(CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)CC(CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@@H](CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@@H](CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@H](CS)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)C[C@H](CSC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.CC(=O)Nc1ccc(OC(=O)CCCCC2CCSS2)cc1.
What is the InChIKey of (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate?
The InChIKey is GOJAQZBCMMHYBK-GDYKNHBVSA-N. The full InChI is InChI=1S/3C16H19NO5S.C16H21NO3S2.3C14H17NO4S/c3*1-10(18)8-13(9-23-12(3)20)16(21)22-15-6-4-14(5-7-15)17-11(2)19;1-12(18)17-13-6-8-14(9-7-13)20-16(19)5-3-2-4-15-10-11-21-22-15;3*1-9(16)7-11(8-20)14(18)19-13-5-3-12(4-6-13)15-10(2)17/h3*4-7,13H,8-9H2,1-3H3,(H,17,19);6-9,15H,2-5,10-11H2,1H3,(H,17,18);3*3-6,11,20H,7-8H2,1-2H3,(H,15,17)/t2*13-;;;2*11-;/m10..10./s1.
What are the key properties of (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate?
(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate has a molecular weight of 2237.75 g/mol, XLogP of 17.77, 46 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate is sourced from PubChem (CID 158316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).