[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate

C18H27NO5S — CID 22822516

IUPAC[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate
SMILESCOc1ccc(C(OC(=O)[C@@H](N)C(C)(C)S)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO5S/c1-17(2,3)24-15(20)13(11-7-9-12(22-6)10-8-11)23-16(21)14(19)18(4,5)25/h7-10,13-14,25H,19H2,1-6H3/t13?,14-/m1/s1
InChIKeyOVLFUVUIIMCZSL-ARLHGKGLSA-N
MW369.48 g/mol
LogP2.66
Rot. Bonds6

About [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate

[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate (PubChem CID 22822516) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate
PubChem CID22822516
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate
SMILESCOc1ccc(C(OC(=O)[C@@H](N)C(C)(C)S)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO5S/c1-17(2,3)24-15(20)13(11-7-9-12(22-6)10-8-11)23-16(21)14(19)18(4,5)25/h7-10,13-14,25H,19H2,1-6H3/t13?,14-/m1/s1
InChIKeyOVLFUVUIIMCZSL-ARLHGKGLSA-N
XLogP2.66
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Hexyl 2-amino-3-(4-methoxyphenyl)propanoate
CID 436442
Heptyl 2-amino-3-(4-methoxyphenyl)propanoate
CID 5276836
Octyl 2-amino-3-(4-methoxyphenyl)propanoate
CID 5276837
Nonyl 2-amino-3-(4-methoxyphenyl)propanoate
CID 5276838
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
Ethyl 2-ethoxy-2-(4-methoxyphenyl)acetate
CID 12714667
[4-[(2-Aminoacetyl)oxymethyl]phenyl] 2-phenylacetate
CID 91451139
tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate
CID 164670728
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 (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174417315

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate?
The IUPAC name of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate (CID 22822516) is [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate is COc1ccc(C(OC(=O)[C@@H](N)C(C)(C)S)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate?
The InChIKey is OVLFUVUIIMCZSL-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-17(2,3)24-15(20)13(11-7-9-12(22-6)10-8-11)23-16(21)14(19)18(4,5)25/h7-10,13-14,25H,19H2,1-6H3/t13?,14-/m1/s1.
What are the key properties of [1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate?
[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2R)-2-amino-3-methyl-3-sulfanylbutanoate has a molecular weight of 369.48 g/mol, XLogP of 2.66, 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] (2R)-2-amino-3-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 22822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).