[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

C20H27NO5S — CID 7883025

IUPAC[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCC[C@@H](C)N(C(=O)COC(=O)/C=C/c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO5S/c1-4-16(3)21(18-10-11-27(24,25)14-18)19(22)13-26-20(23)9-8-17-7-5-6-15(2)12-17/h5-9,12,16,18H,4,10-11,13-14H2,1-3H3/b9-8+/t16-,18+/m1/s1
InChIKeyNCPSCCGXXQJPIF-FDRAFAAVSA-N
MW393.51 g/mol
LogP2.37
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7883025) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7883025
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCC[C@@H](C)N(C(=O)COC(=O)/C=C/c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO5S/c1-4-16(3)21(18-10-11-27(24,25)14-18)19(22)13-26-20(23)9-8-17-7-5-6-15(2)12-17/h5-9,12,16,18H,4,10-11,13-14H2,1-3H3/b9-8+/t16-,18+/m1/s1
InChIKeyNCPSCCGXXQJPIF-FDRAFAAVSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956065
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4239390
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880849
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 75458942

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7883025) is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is CC[C@@H](C)N(C(=O)COC(=O)/C=C/c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is NCPSCCGXXQJPIF-FDRAFAAVSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-4-16(3)21(18-10-11-27(24,25)14-18)19(22)13-26-20(23)9-8-17-7-5-6-15(2)12-17/h5-9,12,16,18H,4,10-11,13-14H2,1-3H3/b9-8+/t16-,18+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 393.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7883025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).