[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H22ClNO3S — CID 7939776

IUPAC[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C21H22ClNO3S/c1-27-15-13-19(23-20(24)17-9-11-18(22)12-10-17)21(25)26-14-5-8-16-6-3-2-4-7-16/h2-12,19H,13-15H2,1H3,(H,23,24)/b8-5+/t19-/m1/s1
InChIKeyBZZKPPFBZBGQNA-MTCRFPMVSA-N
MW403.93 g/mol
LogP4.45
Rot. Bonds9

About [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7939776) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7939776
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C21H22ClNO3S/c1-27-15-13-19(23-20(24)17-9-11-18(22)12-10-17)21(25)26-14-5-8-16-6-3-2-4-7-16/h2-12,19H,13-15H2,1H3,(H,23,24)/b8-5+/t19-/m1/s1
InChIKeyBZZKPPFBZBGQNA-MTCRFPMVSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2535681
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7939776) is [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is BZZKPPFBZBGQNA-MTCRFPMVSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-27-15-13-19(23-20(24)17-9-11-18(22)12-10-17)21(25)26-14-5-8-16-6-3-2-4-7-16/h2-12,19H,13-15H2,1H3,(H,23,24)/b8-5+/t19-/m1/s1.
What are the key properties of [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 403.93 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).