[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate

C16H23NO5S — CID 87275107

IUPAC[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate
SMILESCOc1ccc(C(OC(=O)[C@H](N)CS)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(19)13(21-14(18)12(17)9-23)10-5-7-11(20-4)8-6-10/h5-8,12-13,23H,9,17H2,1-4H3/t12-,13?/m1/s1
InChIKeyYSSSLORJDXBSKW-PZORYLMUSA-N
MW341.43 g/mol
LogP1.88
Rot. Bonds6

About [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate

[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate (PubChem CID 87275107) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate
PubChem CID87275107
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate
SMILESCOc1ccc(C(OC(=O)[C@H](N)CS)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(19)13(21-14(18)12(17)9-23)10-5-7-11(20-4)8-6-10/h5-8,12-13,23H,9,17H2,1-4H3/t12-,13?/m1/s1
InChIKeyYSSSLORJDXBSKW-PZORYLMUSA-N
XLogP1.88
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate with MolForge

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Related Compounds

methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate
CID 71461164
methyl (2R)-3-[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]sulfanyl-2-aminopropanoate
CID 71450371
tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride
CID 174417314
tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate
CID 164670932
tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate
CID 164670933
Tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate
CID 102272383
tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174417315
3-[4-(2-Aminoethoxy)phenyl]-2-ethoxypropionic acid ethyl ester
CID 10858931
(S)-2-Amino-3-(4-(2-(tert-butoxy)-2-oxoethoxy)phenyl)propanoic acid
CID 15384187
Ethyl 3-[4-(2-aminoethoxy)phenyl]-2-phenoxypropionate
CID 18625723
Ethyl 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-phenoxypropionate
CID 18625845
H-Pen-DL-OnTyr(Me)-OtBu
CID 22822516

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate?
The IUPAC name of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate (CID 87275107) is [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate is COc1ccc(C(OC(=O)[C@H](N)CS)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate?
The InChIKey is YSSSLORJDXBSKW-PZORYLMUSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-16(2,3)22-15(19)13(21-14(18)12(17)9-23)10-5-7-11(20-4)8-6-10/h5-8,12-13,23H,9,17H2,1-4H3/t12-,13?/m1/s1.
What are the key properties of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate?
[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate has a molecular weight of 341.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 87275107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).