methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate

C19H17NO4S — CID 139192467

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4S/c1-24-19(23)16(11-12-25-13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyIHDMJWQOBIIMNV-INIZCTEOSA-N
MW355.42 g/mol
LogP3.01
Rot. Bonds6

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

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate (PubChem CID 139192467) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
PubChem CID139192467
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4S/c1-24-19(23)16(11-12-25-13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyIHDMJWQOBIIMNV-INIZCTEOSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.01
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

N-Phthaloyl-DL-methionine
CID 225946
Thiazoloisoindol-5-one deriv. 43
CID 5327604
4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378
2-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dione
CID 265185
2-[2-(phenylthio)ethyl]-1H-isoindole-1,3(2H)-dione
CID 934453
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfinyl)butanoic acid
CID 2920753
N-Phthaloylalanine methyl ester
CID 599930
(S)-4-(methylthio)-2-(1-oxoisoindolin-2-yl)butanoic acid
CID 1852502
(2-Oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 3986768
Methyl 5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 4219785
3-(Benzylsulfanyl)-N-(2,2-dimethoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16193335
Acetic acid, (1,3-dioxo-1,3-dihydroisoindol-2-yl)-, 4-methoxycarbonylaminotetrahydrothiophen-3-yl ester
CID 3239854

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate (CID 139192467) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate is COC(=O)[C@H](CCSc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
The InChIKey is IHDMJWQOBIIMNV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(23)16(11-12-25-13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate has a molecular weight of 355.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate is sourced from PubChem (CID 139192467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).