propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H25NO4S — CID 77397308

IUPACpropan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)OC(=O)C(Cc1cc2ccccc2s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4S/c1-12(2)23-17(21)15(20-18(22)24-19(3,4)5)11-14-10-13-8-6-7-9-16(13)25-14/h6-10,12,15H,11H2,1-5H3,(H,20,22)
InChIKeyGNDKQBIHXHOOKQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.29
Rot. Bonds5

About propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 77397308) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID77397308
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Namepropan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)OC(=O)C(Cc1cc2ccccc2s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4S/c1-12(2)23-17(21)15(20-18(22)24-19(3,4)5)11-14-10-13-8-6-7-9-16(13)25-14/h6-10,12,15H,11H2,1-5H3,(H,20,22)
InChIKeyGNDKQBIHXHOOKQ-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
CID 158692815
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91015241
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71854220
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 77397308) is propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)OC(=O)C(Cc1cc2ccccc2s1)NC(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GNDKQBIHXHOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-12(2)23-17(21)15(20-18(22)24-19(3,4)5)11-14-10-13-8-6-7-9-16(13)25-14/h6-10,12,15H,11H2,1-5H3,(H,20,22).
What are the key properties of propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 363.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 77397308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).