4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate

C20H26O4S — CID 158692815

IUPAC4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
SMILESCC(C)OC(=O)[C@H](CC(=O)OC(C)(C)C)Cc1cc2ccccc2s1
InChIInChI=1S/C20H26O4S/c1-13(2)23-19(22)15(12-18(21)24-20(3,4)5)11-16-10-14-8-6-7-9-17(14)25-16/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyIGOJKPZBFLYDRX-HNNXBMFYSA-N
MW362.49 g/mol
LogP4.74
Rot. Bonds6

About 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate

4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate (PubChem CID 158692815) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
PubChem CID158692815
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
SMILESCC(C)OC(=O)[C@H](CC(=O)OC(C)(C)C)Cc1cc2ccccc2s1
InChIInChI=1S/C20H26O4S/c1-13(2)23-19(22)15(12-18(21)24-20(3,4)5)11-16-10-14-8-6-7-9-17(14)25-16/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyIGOJKPZBFLYDRX-HNNXBMFYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77397308
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
1-(1-benzothiophen-2-yl)propan-2-ylhydrazine
CID 119083055
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91015241
1-(1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194308
(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
CID 29413738

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate (CID 158692815) is 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate is CC(C)OC(=O)[C@H](CC(=O)OC(C)(C)C)Cc1cc2ccccc2s1.
What is the InChIKey of 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate?
The InChIKey is IGOJKPZBFLYDRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-13(2)23-19(22)15(12-18(21)24-20(3,4)5)11-16-10-14-8-6-7-9-17(14)25-16/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate?
4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate has a molecular weight of 362.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate is sourced from PubChem (CID 158692815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).