[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C22H25NO3S — CID 7953332

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C22H25NO3S/c1-4-16(2)19-7-5-6-8-20(19)23-21(24)15-26-22(25)14-11-17-9-12-18(27-3)13-10-17/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b14-11+/t16-/m1/s1
InChIKeyJIMUYMZCBNWREQ-WSYSLRRZSA-N
MW383.51 g/mol
LogP5.12
Rot. Bonds8

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953332) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953332
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C22H25NO3S/c1-4-16(2)19-7-5-6-8-20(19)23-21(24)15-26-22(25)14-11-17-9-12-18(27-3)13-10-17/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b14-11+/t16-/m1/s1
InChIKeyJIMUYMZCBNWREQ-WSYSLRRZSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861492
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2490916
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953278
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651134
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884344
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953332) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(SC)cc1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is JIMUYMZCBNWREQ-WSYSLRRZSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-16(2)19-7-5-6-8-20(19)23-21(24)15-26-22(25)14-11-17-9-12-18(27-3)13-10-17/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b14-11+/t16-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 383.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).