benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate

C20H20N2O4S — CID 50876974

IUPACbenzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O4S/c1-27-12-11-17(21-20(25)26-13-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)19(22)24/h2-10,17H,11-13H2,1H3,(H,21,25)
InChIKeyMVMMFXKEEJPNTM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.29
Rot. Bonds7

About benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate

benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate (PubChem CID 50876974) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
PubChem CID50876974
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namebenzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O4S/c1-27-12-11-17(21-20(25)26-13-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)19(22)24/h2-10,17H,11-13H2,1H3,(H,21,25)
InChIKeyMVMMFXKEEJPNTM-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate?
The IUPAC name of benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate (CID 50876974) is benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate is CSCCC(NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate?
The InChIKey is MVMMFXKEEJPNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-27-12-11-17(21-20(25)26-13-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)19(22)24/h2-10,17H,11-13H2,1H3,(H,21,25).
What are the key properties of benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate?
benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate has a molecular weight of 384.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 50876974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).