tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate

C21H27NO4S — CID 123427094

IUPACtert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
SMILESCC(C)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C21H27NO4S/c1-13(2)17-10-11-18(27-17)19(24)22-16(20(25)26-21(3,4)5)12-14-6-8-15(23)9-7-14/h6-11,13,16,23H,12H2,1-5H3,(H,22,24)
InChIKeyWOVDPJNGJFOBQW-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate

tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate (PubChem CID 123427094) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
PubChem CID123427094
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nametert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
SMILESCC(C)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C21H27NO4S/c1-13(2)17-10-11-18(27-17)19(24)22-16(20(25)26-21(3,4)5)12-14-6-8-15(23)9-7-14/h6-11,13,16,23H,12H2,1-5H3,(H,22,24)
InChIKeyWOVDPJNGJFOBQW-UHFFFAOYSA-N
XLogP4.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148
tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
CID 121406829
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 172523390
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate (CID 123427094) is tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate is CC(C)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate?
The InChIKey is WOVDPJNGJFOBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-13(2)17-10-11-18(27-17)19(24)22-16(20(25)26-21(3,4)5)12-14-6-8-15(23)9-7-14/h6-11,13,16,23H,12H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate?
tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate has a molecular weight of 389.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 123427094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).