(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C21H23NO5S — CID 8763742

IUPAC(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-15(23)16-8-10-18(11-9-16)27-21(25)19(12-13-28-2)22-20(24)14-26-17-6-4-3-5-7-17/h3-11,19H,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyQQWICSKSASRSMS-IBGZPJMESA-N
MW401.48 g/mol
LogP3.11
Rot. Bonds10

About (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 8763742) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID8763742
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-15(23)16-8-10-18(11-9-16)27-21(25)19(12-13-28-2)22-20(24)14-26-17-6-4-3-5-7-17/h3-11,19H,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyQQWICSKSASRSMS-IBGZPJMESA-N
XLogP3.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 40674043
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
2-(4-acetylphenoxy)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7763916
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate
CID 55339147

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 8763742) is (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is QQWICSKSASRSMS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(23)16-8-10-18(11-9-16)27-21(25)19(12-13-28-2)22-20(24)14-26-17-6-4-3-5-7-17/h3-11,19H,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 401.48 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 8763742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).