methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate

C22H23N3O5S — CID 155279531

IUPACmethyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O5S/c1-30-21(28)18(12-13-31-2)23-22(29)24(14-15-8-4-3-5-9-15)25-19(26)16-10-6-7-11-17(16)20(25)27/h3-11,18H,12-14H2,1-2H3,(H,23,29)
InChIKeyCWQDWFSMGGEBHE-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.70
Rot. Bonds8

About methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 155279531) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
PubChem CID155279531
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O5S/c1-30-21(28)18(12-13-31-2)23-22(29)24(14-15-8-4-3-5-9-15)25-19(26)16-10-6-7-11-17(16)20(25)27/h3-11,18H,12-14H2,1-2H3,(H,23,29)
InChIKeyCWQDWFSMGGEBHE-UHFFFAOYSA-N
XLogP2.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate
CID 155281305
methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
CID 155720631
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
CID 160524535
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155279616
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 73401856
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate (CID 155279531) is methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CWQDWFSMGGEBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-30-21(28)18(12-13-31-2)23-22(29)24(14-15-8-4-3-5-9-15)25-19(26)16-10-6-7-11-17(16)20(25)27/h3-11,18H,12-14H2,1-2H3,(H,23,29).
What are the key properties of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 441.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 155279531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).