[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C21H24FNO3S — CID 7651134

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C21H24FNO3S/c1-3-15(2)18-6-4-5-7-19(18)23-20(24)14-26-21(25)12-13-27-17-10-8-16(22)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyJOKJRRPBDHKUIY-OAHLLOKOSA-N
MW389.49 g/mol
LogP5.00
Rot. Bonds9

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7651134) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7651134
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C21H24FNO3S/c1-3-15(2)18-6-4-5-7-19(18)23-20(24)14-26-21(25)12-13-27-17-10-8-16(22)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyJOKJRRPBDHKUIY-OAHLLOKOSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651210
N-(2-butan-2-ylphenyl)-3-phenylsulfanylpropanamide
CID 17381777
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650872
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7284399
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 889834

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7651134) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is JOKJRRPBDHKUIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-3-15(2)18-6-4-5-7-19(18)23-20(24)14-26-21(25)12-13-27-17-10-8-16(22)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 389.49 g/mol, XLogP of 5.00, 9 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] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7651134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).