(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate

C20H21NO4S — CID 8764120

IUPAC(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21NO4S/c1-14(22)15-8-10-17(11-9-15)25-20(24)18(12-13-26-2)21-19(23)16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyDCZALMZMYXSATR-GOSISDBHSA-N
MW371.46 g/mol
LogP3.35
Rot. Bonds8

About (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate

(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 8764120) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID8764120
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21NO4S/c1-14(22)15-8-10-17(11-9-15)25-20(24)18(12-13-26-2)21-19(23)16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyDCZALMZMYXSATR-GOSISDBHSA-N
XLogP3.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 8764120) is (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is DCZALMZMYXSATR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-14(22)15-8-10-17(11-9-15)25-20(24)18(12-13-26-2)21-19(23)16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate?
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 371.46 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 8764120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).