(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate

C18H14NO4S- — CID 6946327

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
SMILESO=C([O-])[C@@H](CCSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4S/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)10-11-24-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1/t15-/m1/s1
InChIKeyGFFKHQSBGGYCRF-OAHLLOKOSA-M
MW340.38 g/mol
LogP1.58
Rot. Bonds6

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate (PubChem CID 6946327) has the molecular formula C18H14NO4S- and a molecular weight of 340.38 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
PubChem CID6946327
Molecular FormulaC18H14NO4S-
Molecular Weight340.38 g/mol
Exact Mass340.06
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
SMILESO=C([O-])[C@@H](CCSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4S/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)10-11-24-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1/t15-/m1/s1
InChIKeyGFFKHQSBGGYCRF-OAHLLOKOSA-M
XLogP1.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
CID 11267904
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate (CID 6946327) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate is O=C([O-])[C@@H](CCSc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
The InChIKey is GFFKHQSBGGYCRF-OAHLLOKOSA-M. The full InChI is InChI=1S/C18H15NO4S/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)10-11-24-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1/t15-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate has a molecular weight of 340.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate is sourced from PubChem (CID 6946327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).