1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate

C18H27NO7S — CID 87298200

IUPAC1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
SMILESCCOC(=O)CC(c1ccc(OS(C)(=O)=O)cc1)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7S/c1-6-24-15(20)11-14(16(19)17(21)25-18(2,3)4)12-7-9-13(10-8-12)26-27(5,22)23/h7-10,14,16H,6,11,19H2,1-5H3
InChIKeyGUYSYGCEYWENII-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.73
Rot. Bonds8

About 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate

1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate (PubChem CID 87298200) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
PubChem CID87298200
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Name1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
SMILESCCOC(=O)CC(c1ccc(OS(C)(=O)=O)cc1)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7S/c1-6-24-15(20)11-14(16(19)17(21)25-18(2,3)4)12-7-9-13(10-8-12)26-27(5,22)23/h7-10,14,16H,6,11,19H2,1-5H3
InChIKeyGUYSYGCEYWENII-UHFFFAOYSA-N
XLogP1.73
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
(2R,3R)-2-amino-3-(4-chlorophenyl)-5-ethoxy-5-oxopentanoic acid
CID 10827030
tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride
CID 174417314
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate (CID 87298200) is 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate is CCOC(=O)CC(c1ccc(OS(C)(=O)=O)cc1)C(N)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
The InChIKey is GUYSYGCEYWENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-6-24-15(20)11-14(16(19)17(21)25-18(2,3)4)12-7-9-13(10-8-12)26-27(5,22)23/h7-10,14,16H,6,11,19H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate has a molecular weight of 401.48 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate is sourced from PubChem (CID 87298200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).