[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate

C23H27NO5S — CID 11201225

IUPAC[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H]2COC(C)(C)O2)c1C
InChIInChI=1S/C23H27NO5S/c1-15-18(11-8-12-20(15)28-16(2)25)22(26)24-19(21-13-27-23(3,4)29-21)14-30-17-9-6-5-7-10-17/h5-12,19,21H,13-14H2,1-4H3,(H,24,26)/t19-,21+/m0/s1
InChIKeyRGVCPFUQVWSVFH-PZJWPPBQSA-N
MW429.54 g/mol
LogP3.96
Rot. Bonds7

About [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate

[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 11201225) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate
PubChem CID11201225
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H]2COC(C)(C)O2)c1C
InChIInChI=1S/C23H27NO5S/c1-15-18(11-8-12-20(15)28-16(2)25)22(26)24-19(21-13-27-23(3,4)29-21)14-30-17-9-6-5-7-10-17/h5-12,19,21H,13-14H2,1-4H3,(H,24,26)/t19-,21+/m0/s1
InChIKeyRGVCPFUQVWSVFH-PZJWPPBQSA-N
XLogP3.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-(Diethylaminomethyl)phenyl]methylcarbamoyl]phenyl] thiophene-2-carboxylate
CID 168271218
(2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 57402285
trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium
CID 177380705
(5R,6S)-N-(5-methanesulfonyloxy-2,2-dimethyl-1,3-dioxepan-6-yl)-3-acetoxy-2-methylbenzamide
CID 10787996
[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 10604298
methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate
CID 8806517
methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate
CID 8806518
[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate
CID 44563990
Methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate
CID 55995692
Methyl 2-[(3-acetyloxy-2-methylbenzoyl)amino]-3-[[2-[(3-acetyloxy-2-methylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 9809235
methyl (2R)-2-[(3-acetyloxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoate
CID 9843211
[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
CID 10688318

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate (CID 11201225) is [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H]2COC(C)(C)O2)c1C.
What is the InChIKey of [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is RGVCPFUQVWSVFH-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15-18(11-8-12-20(15)28-16(2)25)22(26)24-19(21-13-27-23(3,4)29-21)14-30-17-9-6-5-7-10-17/h5-12,19,21H,13-14H2,1-4H3,(H,24,26)/t19-,21+/m0/s1.
What are the key properties of [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate?
[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 429.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 11201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).